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1-bis(butylsulfanyl)phosphorylsulfanylbutane
1-bis(butylsulfanyl)phosphorylsulfanylbutane ID: AN-42103
CAS:78-48-8
Supplier:AN PharmaTech Co Ltd

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SMILES:S(P(=O)(SCCCC)SCCCC)CCCC	5125
FORMULA: C12H27OPS3
MASS: 314.5109
EXACT MASS: 314.0961651
INTERATOMIC DISTANCES

              S   1      S   2      S   3      P   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    2.0000     0.0000 
   S   3    1.4143     1.4142     0.0000 
   P   4    1.0001     1.0000     1.0000     0.0000 
   O   5    1.4143     1.4142     2.0000     1.0001     0.0000 
   C   6    2.5036     3.1195     1.7320     2.6457     3.6055     0.0000 
   C   7    3.6056     1.7321     2.5036     2.6458     3.1197     3.7416 
   C   8    1.7320     3.6055     3.1196     2.6458     2.5036     3.7416 
   C   9    1.0000     2.6458     2.3942     1.7321     1.5061     3.4252 
   C  10    2.6458     1.0000     1.5059     1.7320     2.3941     2.8753 
   C  11    1.5060     2.3941     1.0000     1.7320     2.6458     1.0000 
   C  12    3.0879     4.0575     2.6457     3.4640     4.3589     1.0000 
   C  13    4.3590     2.6458     3.0880     3.4641     4.0576     3.9415 
   C  14    2.6457     4.3589     4.0576     3.4641     3.0880     4.7396 
   C  15    3.4641     5.2915     4.8440     4.3590     4.0665     5.2662 
   C  16    5.2915     3.4641     4.0664     4.3589     4.8440     4.9262 
   C  17    4.0664     4.8439     3.4641     4.3589     5.2915     1.7321 
   H  18    2.1828     4.1346     3.4983     3.1512     3.1020     3.8550 
   H  19    1.4155     3.4019     2.7018     2.4060     2.5056     3.1500 
   H  20    4.1347     2.1829     3.1020     3.1512     3.4983     4.3588 
   H  21    3.4020     1.4156     2.5055     2.4059     2.7017     3.9566 
   H  22    3.1020     3.4983     2.1829     3.1512     4.1347     0.6200 
   H  23    2.5055     2.7017     1.4155     2.4059     3.4019     0.6199 
   H  24    0.9207     2.2716     1.0813     1.4156     2.1997     1.5967 
   H  25    1.6767     2.9526     1.5967     2.1828     2.9967     1.0813 
   H  26    2.1997     1.0812     0.9207     1.4155     2.2716     2.2808 
   H  27    2.9967     1.5967     1.6767     2.1828     2.9526     2.6770 
   H  28    1.0812     2.1996     2.2716     1.4156     0.9207     3.5784 
   H  29    1.5967     2.9967     2.9527     2.1829     1.6768     4.0452 
   H  30    2.5951     3.8093     2.4059     3.1021     3.9317     1.0813 
   H  31    3.3853     4.5641     3.1512     3.8917     4.7288     1.5968 
   H  32    3.9317     2.4059     2.5951     3.1021     3.8093     3.3301 
   H  33    4.7288     3.1512     3.3853     3.8917     4.5641     3.9768 
   H  34    2.4059     3.9317     3.8094     3.1022     2.5952     4.7071 
   H  35    3.1512     4.7288     4.5641     3.8918     3.3854     5.3363 
   H  36    3.8121     5.5256     5.2189     4.6403     4.2224     5.7762 
   H  37    4.0130     5.8808     5.3674     4.9340     4.6777     5.6571 
   H  38    3.1995     5.1222     4.5234     4.1518     4.0017     4.7822 
   H  39    5.5256     3.8121     4.2223     4.6402     5.2188     4.8682 
   H  40    5.8809     4.0130     4.6776     4.9339     5.3673     5.5394 
   H  41    5.1222     3.1995     4.0016     4.1517     4.5233     5.0601 
   H  42    4.2223     5.2188     3.8121     4.6402     5.5256     2.1115 
   H  43    4.6776     5.3673     4.0130     4.9339     5.8809     2.2901 
   H  44    4.0016     4.5233     3.1995     4.1517     5.1222     1.5201 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.2915     0.0000 
   C   9    4.3590     1.0000     0.0000 
   C  10    1.0001     4.3589     3.4641     0.0000 
   C  11    3.4252     2.8754     2.4495     2.4494     0.0000 
   C  12    4.7396     3.9415     3.8729     3.8729     1.7320     0.0000 
   C  13    1.0000     6.0828     5.1962     1.7321     3.8730     4.8989 
   C  14    6.0828     1.0000     1.7320     5.1961     3.8730     4.8989 
   C  15    7.0001     1.7321     2.6458     6.0828     4.5021     5.2475 
   C  16    1.7320     7.0000     6.0828     2.6458     4.8715     5.8705 
   C  17    5.2661     4.9262     4.8716     4.5020     2.6458     1.0001 
   H  18    5.7858     0.6199     1.5967     4.8281     3.0908     3.8955 
   H  19    5.0193     0.6199     1.0812     4.0507     2.3263     3.3217 
   H  20    0.6200     5.7859     4.8282     1.5968     4.0382     5.3558 
   H  21    0.6201     5.0192     4.0507     1.0813     3.4879     4.9540 
   H  22    3.8550     4.3588     4.0382     3.0908     1.5968     1.0812 
   H  23    3.1499     3.9566     3.4879     2.3262     1.0812     1.5967 
   H  24    3.5785     2.2808     1.8326     2.5786     0.6200     2.1828 
   H  25    4.0452     2.6770     2.4737     3.0676     0.6200     1.4156 
   H  26    1.5968     3.9317     3.1022     0.6199     1.8326     3.2731 
   H  27    1.0812     4.7287     3.8917     0.6199     2.4737     3.6707 
   H  28    3.9317     1.5968     0.6201     3.1021     2.5786     4.1586 
   H  29    4.7288     1.0813     0.6200     3.8917     3.0676     4.4783 
   H  30    4.7071     3.3301     3.3132     3.7773     1.4156     0.6200 
   H  31    5.3363     3.9768     4.0620     4.4487     2.1829     0.6201 
   H  32    1.0812     5.6637     4.8210     1.4155     3.3132     4.2816 
   H  33    1.5967     6.4607     5.6148     2.1829     4.0620     4.8841 
   H  34    5.6638     1.0813     1.4156     4.8211     3.7774     4.9914 
   H  35    6.4608     1.5968     2.1829     5.6148     4.4487     5.5169 
   H  36    7.2531     2.1115     2.9083     6.3723     4.9660     5.8128 
   H  37    7.5793     2.2901     3.2379     6.6486     4.9537     5.5437 
   H  38    6.7944     1.5201     2.5121     5.8449     4.0798     4.6960 
   H  39    2.1114     7.2530     6.3723     2.9083     4.9400     5.7685 
   H  40    2.2900     7.5792     6.6486     3.2380     5.4909     6.4772 
   H  41    1.5200     6.7943     5.8449     2.5121     4.8815     6.0349 
   H  42    5.7762     4.8682     4.9400     4.9659     2.9083     1.1767 
   H  43    5.6570     5.5395     5.4909     4.9536     3.2380     1.6200 
   H  44    4.7821     5.0601     4.8815     4.0798     2.5121     1.1766 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.9282     0.0000 
   C  15    7.8103     1.0001     0.0000 
   C  16    1.0000     7.8102     8.7178     0.0000 
   C  17    5.2474     5.8706     6.1645     6.1644     0.0000 
   H  18    6.5338     1.0812     1.4156     7.4737     4.8460     0.0000 
   H  19    5.7470     1.5967     2.1829     6.6942     4.3064     0.7970 
   H  20    1.0813     6.5339     7.4738     1.4156     5.8632     6.3024 
   H  21    1.5968     5.7469     6.6942     2.1829     5.5707     5.5499 
   H  22    3.8956     5.3558     5.8632     4.8460     1.4155     4.4565 
   H  23    3.3217     4.9540     5.5707     4.3064     2.1829     4.1560 
   H  24    4.1587     3.2731     3.9443     5.1430     3.1512     2.5470 
   H  25    4.4783     3.6707     4.1858     5.4780     2.4060     2.7738 
   H  26    2.1829     4.8210     5.6638     3.1512     3.9443     4.3589 
   H  27    1.4156     5.6147     6.4607     2.4060     4.1858     5.1514 
   H  28    4.8211     2.1829     3.1513     5.6637     5.1430     2.2064 
   H  29    5.6148     1.4156     2.4060     6.4607     5.4781     1.6888 
   H  30    4.9914     4.2816     4.6308     5.9835     1.5968     3.2755 
   H  31    5.5169     4.8841     5.1156     6.4901     1.0813     3.8337 
   H  32    0.6200     6.5468     7.3957     1.5968     4.6308     6.0827 
   H  33    0.6199     7.3421     8.1928     1.0812     5.1156     6.8774 
   H  34    6.5470     0.6200     1.5968     7.3957     5.9835     1.4515 
   H  35    7.3422     0.6201     1.0813     8.1928     6.4902     1.6889 
   H  36    8.1044     1.1767     0.6201     8.9822     6.7449     1.9301 
   H  37    8.3705     1.6200     0.6199     9.2900     6.4185     1.8778 
   H  38    7.5558     1.1766     0.6200     8.4906     5.5926     1.0255 
   H  39    1.1766     8.1043     8.9822     0.6200     5.9642     7.6941 
   H  40    1.6199     8.3704     9.2900     0.6200     6.7447     8.0636 
   H  41    1.1766     7.5557     8.4906     0.6201     6.4185     7.2994 
   H  42    5.8128     5.7685     5.9642     6.7448     0.6201     4.7109 
   H  43    5.5436     6.4773     6.7448     6.4184     0.6200     5.4441 
   H  44    4.6960     6.0349     6.4185     5.5925     0.6200     5.0539 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.5500     0.0000 
   H  21    4.8119     0.7971     0.0000 
   H  22    3.7636     4.4566     4.1561     0.0000 
   H  23    3.4025     3.7636     3.4025     0.7971     0.0000 
   H  24    1.7615     4.1691     3.5330     2.2064     1.6888     0.0000 
   H  25    2.0760     4.6579     4.0984     1.6889     1.4515     0.7970 
   H  26    3.5683     2.2064     1.6888     2.5471     1.7615     2.0020 
   H  27    4.3589     1.6889     1.4515     2.7739     2.0760     2.7433 
   H  28    1.6889     4.3589     3.5682     4.1690     3.5329     2.0019 
   H  29    1.4515     5.1515     4.3589     4.6579     4.0984     2.4519 
   H  30    2.7101     5.3271     4.8455     1.4515     1.6888     1.7320 
   H  31    3.3635     5.9544     5.5277     1.6888     2.2064     2.5291 
   H  32    5.2888     1.4515     1.6888     3.2756     2.7101     3.6431 
   H  33    6.0828     1.6888     2.2064     3.8338     3.3635     4.4218 
   H  34    1.6888     6.0828     5.2888     5.3271     4.8455     3.1594 
   H  35    2.2064     6.8775     6.0828     5.9544     5.5277     3.8402 
   H  36    2.6421     7.6942     6.9037     6.3822     6.0441     4.3849 
   H  37    2.6726     8.0637     7.2885     6.2378     6.0050     4.4232 
   H  38    1.8217     7.2995     6.5370     5.3658     5.1286     3.5576 
   H  39    6.9037     1.9300     2.6421     4.7110     4.2556     5.2769 
   H  40    7.2885     1.8777     2.6726     5.4441     4.9199     5.7560 
   H  41    6.5370     1.0254     1.8217     5.0540     4.4439     5.0818 
   H  42    4.2556     6.3822     6.0441     1.9300     2.6421     3.3355 
   H  43    4.9200     6.2378     6.0050     1.8777     2.6726     3.7599 
   H  44    4.4439     5.3658     5.1286     1.0254     1.8217     3.0828 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.4519     0.0000 
   H  27    3.0870     0.7970     0.0000 
   H  28    2.7433     2.8311     3.5919     0.0000 
   H  29    3.0870     3.5920     4.3657     0.7971     0.0000 
   H  30    0.9350     3.1594     3.6742     3.6431     3.9085     0.0000 
   H  31    1.7321     3.8402     4.2738     4.4217     4.6428     0.7971 
   H  32    3.9085     1.7320     0.9350     4.5004     5.2822     4.3871 
   H  33    4.6428     2.5291     1.7321     5.2822     6.0680     5.0523 
   H  34    3.6742     4.5005     5.2822     1.7321     0.9350     4.3871 
   H  35    4.2738     5.2823     6.0680     2.5292     1.7321     4.9002 
   H  36    4.6954     5.9956     6.7900     3.3356     2.5475     5.1937 
   H  37    4.5863     6.2096     7.0056     3.7600     3.0231     4.9374 
   H  38    3.7100     5.3831     6.1763     3.0829     2.4200     4.0846 
   H  39    5.5270     3.3355     2.5475     5.9955     6.7900     5.9445 
   H  40    6.0978     3.7599     3.0231     6.2095     7.0056     6.5997 
   H  41    5.4990     3.0828     2.4200     5.3830     6.1763     6.0858 
   H  42    2.5475     4.3849     4.6954     5.2769     5.5270     1.6344 
   H  43    3.0232     4.4232     4.5863     5.7560     6.0979     2.2128 
   H  44    2.4200     3.5576     3.7100     5.0818     5.4990     1.7880 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.9002     0.0000 
   H  33    5.5038     0.7971     0.0000 
   H  34    5.0523     6.2042     6.9930     0.0000 
   H  35    5.5038     6.9930     7.7835     0.7971     0.0000 
   H  36    5.7058     7.7227     8.5182     1.6344     0.8924     0.0000 
   H  37    5.3488     7.9397     8.7361     2.2128     1.6309     0.8768 
   H  38    4.5335     7.1080     7.9028     1.7880     1.5201     1.2400 
   H  39    6.3875     1.6344     0.8924     7.7227     8.5182     9.2806 
   H  40    7.0972     2.2128     1.6309     7.9397     8.7361     9.5386 
   H  41    6.6492     1.7880     1.5201     7.1080     7.9028     8.7178 
   H  42    0.8924     5.1937     5.7058     5.9445     6.3875     6.5624 
   H  43    1.6310     4.9374     5.3487     6.5998     7.0973     7.3317 
   H  44    1.5201     4.0846     4.5335     6.0858     6.6492     6.9778 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    9.5386     8.7178     0.0000 
   H  40    9.8680     9.0771     0.8768     0.0000 
   H  41    9.0771     8.3035     1.2400     0.8768     0.0000 
   H  42    6.1644     5.3711     6.5624     7.3316     6.9778     0.0000 
   H  43    6.9778     6.1645     6.1644     6.9776     6.7203     0.8769 
   H  44    6.7203     5.8714     5.3711     6.1644     5.8714     1.2400 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0760981428
   S   2   -0.0760981428
   S   3   -0.0760981428
   P   4    0.2449505729
   O   5   -0.2867012238
   C   6   -0.0438041747
   C   7   -0.0438041747
   C   8   -0.0438041747
   C   9    0.0019176589
   C  10    0.0019176589
   C  11    0.0019176589
   C  12   -0.0551588614
   C  13   -0.0551588614
   C  14   -0.0551588614
   C  15   -0.0652515854
   C  16   -0.0652515854
   C  17   -0.0652515854
   H  18    0.0273139725
   H  19    0.0273139725
   H  20    0.0273139725
   H  21    0.0273139725
   H  22    0.0273139725
   H  23    0.0273139725
   H  24    0.0380862002
   H  25    0.0380862002
   H  26    0.0380862002
   H  27    0.0380862002
   H  28    0.0380862002
   H  29    0.0380862002
   H  30    0.0262890966
   H  31    0.0262890966
   H  32    0.0262890966
   H  33    0.0262890966
   H  34    0.0262890966
   H  35    0.0262890966
   H  36    0.0229778168
   H  37    0.0229778168
   H  38    0.0229778168
   H  39    0.0229778168
   H  40    0.0229778168
   H  41    0.0229778168
   H  42    0.0229778168
   H  43    0.0229778168
   H  44    0.0229778168


BOND ANGLES
   4    1    9    P   S3   C3    120.001
   4    2   10    P   S3   C3    119.999
   4    3   11    P   S3   C3    119.999
   1    4    2   S3    P   S3    179.974
   1    4    3   S3    P   S3     90.003
   1    4    5   S3    P   O2     90.000
   2    4    3   S3    P   S3     90.000
   2    4    5   S3    P   O2     89.997
   3    4    5   S3    P   O2    179.974
  11    6   12   C3   C3   C3    119.999
  11    6   22   C3   C3   HC    160.009
  11    6   23   C3   C3   HC     80.000
  12    6   22   C3   C3   HC     79.993
  12    6   23   C3   C3   HC    160.002
  22    6   23   HC   C3   HC     80.009
  10    7   13   C3   C3   C3    120.001
  10    7   20   C3   C3   HC    159.993
  10    7   21   C3   C3   HC     79.996
  13    7   20   C3   C3   HC     80.006
  13    7   21   C3   C3   HC    160.003
  20    7   21   HC   C3   HC     79.997
   9    8   14   C3   C3   C3    119.999
   9    8   18   C3   C3   HC    160.002
   9    8   19   C3   C3   HC     80.000
  14    8   18   C3   C3   HC     80.000
  14    8   19   C3   C3   HC    160.002
  18    8   19   HC   C3   HC     80.002
   1    9    8   S3   C3   C3    119.999
   1    9   28   S3   C3   HC     79.999
   1    9   29   S3   C3   HC    159.996
   8    9   28   C3   C3   HC    160.003
   8    9   29   C3   C3   HC     80.006
  28    9   29   HC   C3   HC     79.997
   2   10    7   S3   C3   C3    120.001
   2   10   26   S3   C3   HC     80.000
   2   10   27   S3   C3   HC    160.002
   7   10   26   C3   C3   HC    159.999
   7   10   27   C3   C3   HC     79.997
  26   10   27   HC   C3   HC     80.002
   3   11    6   S3   C3   C3    119.999
   3   11   24   S3   C3   HC     80.006
   3   11   25   S3   C3   HC    159.996
   6   11   24   C3   C3   HC    159.996
   6   11   25   C3   C3   HC     80.006
  24   11   25   HC   C3   HC     79.990
   6   12   17   C3   C3   C3    120.001
   6   12   30   C3   C3   HC     80.006
   6   12   31   C3   C3   HC    160.003
  17   12   30   C3   C3   HC    159.993
  17   12   31   C3   C3   HC     79.996
  30   12   31   HC   C3   HC     79.997
   7   13   16   C3   C3   C3    119.999
   7   13   32   C3   C3   HC     79.993
   7   13   33   C3   C3   HC    160.002
  16   13   32   C3   C3   HC    160.009
  16   13   33   C3   C3   HC     80.000
  32   13   33   HC   C3   HC     80.009
   8   14   15   C3   C3   C3    120.001
   8   14   34   C3   C3   HC     80.006
   8   14   35   C3   C3   HC    160.003
  15   14   34   C3   C3   HC    159.993
  15   14   35   C3   C3   HC     79.996
  34   14   35   HC   C3   HC     79.997
  14   15   36   C3   C3   HC     89.999
  14   15   37   C3   C3   HC    179.974
  14   15   38   C3   C3   HC     89.996
  36   15   37   HC   C3   HC     89.997
  36   15   38   HC   C3   HC    179.974
  37   15   38   HC   C3   HC     90.008
  13   16   39   C3   C3   HC     90.001
  13   16   40   C3   C3   HC    179.974
  13   16   41   C3   C3   HC     90.004
  39   16   40   HC   C3   HC     90.000
  39   16   41   HC   C3   HC    179.974
  40   16   41   HC   C3   HC     89.995
  12   17   42   C3   C3   HC     89.999
  12   17   43   C3   C3   HC    179.974
  12   17   44   C3   C3   HC     89.996
  42   17   43   HC   C3   HC     90.005
  42   17   44   HC   C3   HC    179.974
  43   17   44   HC   C3   HC     90.000


TORSION ANGLES
   9    1    4    2      0.026
   9    1    4    3    179.974
   9    1    4    5      0.026
   4    1    9    8    179.974
   4    1    9   28      0.026
   4    1    9   29      0.026
  10    2    4    1    179.974
  10    2    4    3      0.026
  10    2    4    5    179.974
   4    2   10    7    179.974
   4    2   10   26      0.026
   4    2   10   27      0.026
  11    3    4    1      0.026
  11    3    4    2    179.974
  11    3    4    5    179.974
   4    3   11    6    179.974
   4    3   11   24      0.026
   4    3   11   25      0.026
  12    6   11    3    179.974
  12    6   11   24      0.026
  12    6   11   25      0.026
  22    6   11    3      0.026
  22    6   11   24    179.974
  22    6   11   25    179.974
  23    6   11    3      0.026
  23    6   11   24    179.974
  23    6   11   25    179.974
  11    6   12   17    179.974
  11    6   12   30      0.026
  11    6   12   31      0.026
  22    6   12   17      0.026
  22    6   12   30    179.974
  22    6   12   31    179.974
  23    6   12   17      0.026
  23    6   12   30    179.974
  23    6   12   31    179.974
  13    7   10    2    179.974
  13    7   10   26      0.026
  13    7   10   27      0.026
  20    7   10    2      0.026
  20    7   10   26    179.974
  20    7   10   27    179.974
  21    7   10    2      0.026
  21    7   10   26    179.974
  21    7   10   27    179.974
  10    7   13   16    179.974
  10    7   13   32      0.026
  10    7   13   33      0.026
  20    7   13   16      0.026
  20    7   13   32    179.974
  20    7   13   33    179.974
  21    7   13   16      0.026
  21    7   13   32    179.974
  21    7   13   33    179.974
  14    8    9    1    179.974
  14    8    9   28      0.026
  14    8    9   29      0.026
  18    8    9    1      0.026
  18    8    9   28    179.974
  18    8    9   29    179.974
  19    8    9    1      0.026
  19    8    9   28    179.974
  19    8    9   29    179.974
   9    8   14   15    179.974
   9    8   14   34      0.026
   9    8   14   35      0.026
  18    8   14   15      0.026
  18    8   14   34    179.974
  18    8   14   35    179.974
  19    8   14   15      0.026
  19    8   14   34    179.974
  19    8   14   35    179.974
   6   12   17   42    179.974
   6   12   17   43      0.026
   6   12   17   44      0.026
  30   12   17   42      0.026
  30   12   17   43    179.974
  30   12   17   44    179.974
  31   12   17   42      0.026
  31   12   17   43    179.974
  31   12   17   44    179.974
   7   13   16   39    179.974
   7   13   16   40      0.026
   7   13   16   41      0.026
  32   13   16   39      0.026
  32   13   16   40    179.974
  32   13   16   41    179.974
  33   13   16   39      0.026
  33   13   16   40    179.974
  33   13   16   41    179.974
   8   14   15   36    179.974
   8   14   15   37    179.974
   8   14   15   38      0.026
  34   14   15   36      0.026
  34   14   15   37      0.026
  34   14   15   38    179.974
  35   14   15   36      0.026
  35   14   15   37      0.026
  35   14   15   38    179.974