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3,4-dibutylthiophene
3,4-dibutylthiophene ID: AN-35670
CAS:85932-61-2
Supplier:AN PharmaTech Co Ltd

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SMILES:s1cc(CCCC)c(CCCC)c1	11298534
FORMULA: C12H20S
MASS: 196.3522
EXACT MASS: 196.1285716
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    2.5876     0.0000 
   C   3    2.5875     2.1755     0.0000 
   C   4    1.6180     1.0000     1.7819     0.0000 
   C   5    1.6180     1.7820     0.9999     1.0000     0.0000 
   C   6    3.0608     1.0000     3.1718     1.7320     2.6767     0.0000 
   C   7    3.0608     3.1718     1.0000     2.6767     1.7320     4.1646 
   C   8    4.0553     1.7320     3.8233     2.6457     3.5129     1.0000 
   C   9    4.0554     3.8234     1.7321     3.5129     2.6458     4.8208 
   C  10    0.9999     1.7820     2.5875     1.0000     1.6180     2.0886 
   C  11    1.0000     2.5876     1.7819     1.6180     0.9999     3.3317 
   C  12    4.7031     2.6458     4.7901     3.4641     4.3965     1.7321 
   C  13    4.7031     4.7901     2.6458     4.3965     3.4641     5.7899 
   H  14    2.6728     1.6410     0.6200     1.4934     1.0813     2.6398 
   H  15    3.2016     2.4209     0.6201     2.2510     1.5968     3.4136 
   H  16    3.2016     0.6200     2.4210     1.5967     2.2510     1.0812 
   H  17    2.6729     0.6200     1.6410     1.0813     1.4934     1.5967 
   H  18    2.5233     1.0813     3.0799     1.4156     2.4139     0.6200 
   H  19    3.2946     1.5968     3.7463     2.1829     3.1693     0.6200 
   H  20    3.2946     3.7463     1.5968     3.1692     2.1829     4.7297 
   H  21    2.5233     3.0799     1.0812     2.4138     1.4155     4.0379 
   H  22    4.6240     2.1829     4.1384     3.1512     3.9512     1.5967 
   H  23    3.9388     1.4156     3.3463     2.4060     3.1646     1.0812 
   H  24    3.9388     3.3462     1.4157     3.1645     2.4060     4.3321 
   H  25    4.6240     4.1384     2.1829     3.9512     3.1512     5.1198 
   H  26    1.4537     1.9763     3.1609     1.4537     2.2160     1.9696 
   H  27    1.4537     3.1609     1.9762     2.2159     1.4537     3.9406 
   H  28    4.2887     2.5121     4.6876     3.1995     4.1757     1.5201 
   H  29    5.1614     3.2380     5.3956     4.0130     4.9666     2.2901 
   H  30    5.1589     2.9084     4.9685     3.8122     4.6895     2.1115 
   H  31    5.1589     4.9684     2.9084     4.6895     3.8121     5.9600 
   H  32    5.1615     5.3956     3.2380     4.9666     4.0130     6.3956 
   H  33    4.2887     4.6875     2.5120     4.1756     3.1994     5.6827 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.8207     0.0000 
   C   9    1.0000     5.3402     0.0000 
   C  10    3.3317     3.0883     4.2636     0.0000 
   C  11    2.0885     4.2636     3.0883     1.6180     0.0000 
   C  12    5.7900     1.0001     6.3356     3.7046     5.0580     0.0000 
   C  13    1.7320     6.3355     0.9999     5.0579     3.7046     7.3292 
   H  14    1.5968     3.2297     2.1829     2.4337     2.0509     4.2080 
   H  15    1.0813     3.9302     1.4157     3.1347     2.3986     4.9233 
   H  16    3.4137     1.4155     3.9303     2.3986     3.1347     2.4059 
   H  17    2.6398     2.1828     3.2298     2.0509     2.4337     3.1512 
   H  18    4.0380     1.5967     4.7922     1.5291     2.9195     2.1829 
   H  19    4.7297     1.0812     5.4186     2.2948     3.7158     1.4155 
   H  20    0.6200     5.4185     1.0812     3.7158     2.2947     6.3793 
   H  21    0.6200     4.7920     1.5968     2.9194     1.5290     5.7257 
   H  22    5.1198     0.6200     5.5433     3.6737     4.7633     1.0813 
   H  23    4.3322     0.6199     4.7908     3.0312     4.0031     1.5967 
   H  24    1.0813     4.7906     0.6201     4.0031     3.0311     5.7897 
   H  25    1.5967     5.5432     0.6199     4.7633     3.6736     6.5432 
   H  26    3.9407     2.9448     4.8591     0.6200     2.2160     3.4125 
   H  27    1.9696     4.8590     2.9448     2.2159     0.6200     5.6699 
   H  28    5.6828     1.1767     6.3113     3.2907     4.7410     0.6200 
   H  29    6.3956     1.6200     6.9534     4.1623     5.5837     0.6200 
   H  30    5.9601     1.1767     6.4201     4.1701     5.4275     0.6201 
   H  31    2.1115     6.4199     1.1766     5.4275     4.1701     7.4197 
   H  32    2.2901     6.9533     1.6199     5.5838     4.1623     7.9461 
   H  33    1.5200     6.3111     1.1765     4.7409     3.2905     7.2905 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1512     0.0000 
   H  15    2.4060     0.7970     0.0000 
   H  16    4.9233     1.8183     2.5173     0.0000 
   H  17    4.2080     1.0611     1.8183     0.7970     0.0000 
   H  18    5.7257     2.6284     3.4249     1.4515     1.6889     0.0000 
   H  19    6.3793     3.2357     4.0176     1.6888     2.2064     0.7971 
   H  20    1.4155     2.2064     1.6889     4.0177     3.2357     4.5625 
   H  21    2.1829     1.6889     1.4516     3.4249     2.6284     3.8228 
   H  22    6.5432     3.5249     4.1597     1.7320     2.5291     2.2063 
   H  23    5.7898     2.7357     3.3929     0.9351     1.7321     1.6889 
   H  24    1.5968     1.7320     0.9350     3.3929     2.7356     4.3596 
   H  25    1.0812     2.5291     1.7321     4.1598     3.5249     5.1565 
   H  26    5.6699     2.9438     3.6813     2.5515     2.3870     1.3522 
   H  27    3.4125     2.3869     2.5515     3.6813     2.9438     3.5386 
   H  28    7.2906     4.1404     4.8970     2.4200     3.0828     1.8217 
   H  29    7.9461     4.8189     5.5402     3.0231     3.7599     2.6726 
   H  30    7.4198     4.3635     5.0266     2.5475     3.3355     2.6421 
   H  31    0.6201     3.3355     2.5475     5.0266     4.3635     5.9577 
   H  32    0.6200     3.7599     3.0232     5.5402     4.8190     6.3147 
   H  33    0.6200     3.0827     2.4199     4.8969     4.1403     5.5534 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.2791     0.0000 
   H  21    4.5625     0.7971     0.0000 
   H  22    1.6888     5.7313     5.1564     0.0000 
   H  23    1.4515     4.9412     4.3597     0.7970     0.0000 
   H  24    4.9411     1.4516     1.6889     4.9644     4.2257     0.0000 
   H  25    5.7313     1.6888     2.2064     5.6820     4.9645     0.7970 
   H  26    2.0054     4.3347     3.5386     3.5576     3.0138     4.5721 
   H  27    4.3346     2.0054     1.3521     5.3433     4.5721     3.0138 
   H  28    1.0254     6.2498     5.5535     1.5201     1.7880     5.7983 
   H  29    1.8777     6.9805     6.3147     1.6309     2.2127     6.4092 
   H  30    1.9301     6.5652     5.9577     0.8924     1.6343     5.8472 
   H  31    6.5652     1.9301     2.6421     6.5709     5.8473     1.6344 
   H  32    6.9805     1.8777     2.6727     7.1632     6.4093     2.2128 
   H  33    6.2497     1.0253     1.8216     6.5740     5.7983     1.7880 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.3433     0.0000 
   H  27    3.5576     2.7973     0.0000 
   H  28    6.5741     2.9308     5.3600     0.0000 
   H  29    7.1632     3.8070     6.2004     0.8768     0.0000 
   H  30    6.5710     3.9333     6.0279     1.2400     0.8768     0.0000 
   H  31    0.8924     6.0279     3.9333     7.4323     8.0396     7.4589 
   H  32    1.6309     6.2005     3.8071     7.9004     8.5624     8.0396 
   H  33    1.5200     5.3599     2.9307     7.1996     7.9002     7.4322 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2401     0.8769     0.0000 



ATOMIC CHARGES
   S   1   -0.1045176057
   C   2   -0.0269282294
   C   3   -0.0269282294
   C   4   -0.0371862675
   C   5   -0.0371862675
   C   6   -0.0492859392
   C   7   -0.0492859392
   C   8   -0.0556148852
   C   9   -0.0556148852
   C  10   -0.0208897822
   C  11   -0.0208897822
   C  12   -0.0652668824
   C  13   -0.0652668824
   H  14    0.0313410872
   H  15    0.0313410872
   H  16    0.0313410872
   H  17    0.0313410872
   H  18    0.0268315411
   H  19    0.0268315411
   H  20    0.0268315411
   H  21    0.0268315411
   H  22    0.0262739416
   H  23    0.0262739416
   H  24    0.0262739416
   H  25    0.0262739416
   H  26    0.0696047701
   H  27    0.0696047701
   H  28    0.0229776263
   H  29    0.0229776263
   H  30    0.0229776263
   H  31    0.0229776263
   H  32    0.0229776263
   H  33    0.0229776263


BOND ANGLES
  10    1   11  Car   S2  Car    108.000
   4    2    6  Car   C3   C3    120.001
   4    2   16  Car   C3   HC    160.004
   4    2   17  Car   C3   HC     80.006
   6    2   16   C3   C3   HC     79.995
   6    2   17   C3   C3   HC    159.993
  16    2   17   HC   C3   HC     79.998
   5    3    7  Car   C3   C3    120.003
   5    3   14  Car   C3   HC     80.009
   5    3   15  Car   C3   HC    159.995
   7    3   14   C3   C3   HC    159.988
   7    3   15   C3   C3   HC     80.001
  14    3   15   HC   C3   HC     79.986
   2    4    5   C3  Car  Car    126.001
   2    4   10   C3  Car  Car    126.001
   5    4   10  Car  Car  Car    107.997
   3    5    4   C3  Car  Car    125.999
   3    5   11   C3  Car  Car    126.000
   4    5   11  Car  Car  Car    108.001
   2    6    8   C3   C3   C3    120.001
   2    6   18   C3   C3   HC     80.004
   2    6   19   C3   C3   HC    160.002
   8    6   18   C3   C3   HC    159.996
   8    6   19   C3   C3   HC     79.997
  18    6   19   HC   C3   HC     79.999
   3    7    9   C3   C3   C3    120.005
   3    7   20   C3   C3   HC    160.000
   3    7   21   C3   C3   HC     79.994
   9    7   20   C3   C3   HC     79.995
   9    7   21   C3   C3   HC    160.001
  20    7   21   HC   C3   HC     80.006
   6    8   12   C3   C3   C3    119.998
   6    8   22   C3   C3   HC    160.004
   6    8   23   C3   C3   HC     80.004
  12    8   22   C3   C3   HC     79.998
  12    8   23   C3   C3   HC    159.998
  22    8   23   HC   C3   HC     80.000
   7    9   13   C3   C3   C3    120.001
   7    9   24   C3   C3   HC     79.999
   7    9   25   C3   C3   HC    159.995
  13    9   24   C3   C3   HC    160.000
  13    9   25   C3   C3   HC     80.003
  24    9   25   HC   C3   HC     79.996
   1   10    4   S2  Car  Car    108.001
   1   10   26   S2  Car   HC    126.000
   4   10   26  Car  Car   HC    125.999
   1   11    5   S2  Car  Car    108.000
   1   11   27   S2  Car   HC    125.997
   5   11   27  Car  Car   HC    126.002
   8   12   28   C3   C3   HC     90.004
   8   12   29   C3   C3   HC    179.974
   8   12   30   C3   C3   HC     90.001
  28   12   29   HC   C3   HC     90.000
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     89.995
   9   13   31   C3   C3   HC     89.999
   9   13   32   C3   C3   HC    179.974
   9   13   33   C3   C3   HC     89.995
  31   13   32   HC   C3   HC     89.993
  31   13   33   HC   C3   HC    179.974
  32   13   33   HC   C3   HC     90.013


TORSION ANGLES
  11    1   10    4      0.026
  11    1   10   26    179.974
  10    1   11    5      0.026
  10    1   11   27    179.974
   6    2    4    5    179.974
   6    2    4   10      0.026
  16    2    4    5      0.026
  16    2    4   10    179.974
  17    2    4    5      0.026
  17    2    4   10    179.974
   4    2    6    8    179.974
   4    2    6   18      0.026
   4    2    6   19      0.026
  16    2    6    8      0.026
  16    2    6   18    179.974
  16    2    6   19    179.974
  17    2    6    8      0.026
  17    2    6   18    179.974
  17    2    6   19    179.974
   7    3    5    4    179.974
   7    3    5   11      0.026
  14    3    5    4      0.026
  14    3    5   11    179.974
  15    3    5    4      0.026
  15    3    5   11    179.974
   5    3    7    9    179.974
   5    3    7   20      0.026
   5    3    7   21      0.026
  14    3    7    9      0.026
  14    3    7   20    179.974
  14    3    7   21    179.974
  15    3    7    9      0.026
  15    3    7   20    179.974
  15    3    7   21    179.974
   2    4    5    3      0.026
   2    4    5   11    179.974
  10    4    5    3    179.974
  10    4    5   11      0.026
   2    4   10    1    179.974
   2    4   10   26      0.026
   5    4   10    1      0.026
   5    4   10   26    179.974
   3    5   11    1    179.974
   3    5   11   27      0.026
   4    5   11    1      0.026
   4    5   11   27    179.974
   2    6    8   12    179.974
   2    6    8   22      0.026
   2    6    8   23      0.026
  18    6    8   12      0.026
  18    6    8   22    179.974
  18    6    8   23    179.974
  19    6    8   12      0.026
  19    6    8   22    179.974
  19    6    8   23    179.974
   3    7    9   13    179.974
   3    7    9   24      0.026
   3    7    9   25      0.026
  20    7    9   13      0.026
  20    7    9   24    179.974
  20    7    9   25    179.974
  21    7    9   13      0.026
  21    7    9   24    179.974
  21    7    9   25    179.974
   6    8   12   28      0.026
   6    8   12   29    179.974
   6    8   12   30    179.974
  22    8   12   28    179.974
  22    8   12   29      0.026
  22    8   12   30      0.026
  23    8   12   28    179.974
  23    8   12   29      0.026
  23    8   12   30      0.026
   7    9   13   31    179.974
   7    9   13   32    179.974
   7    9   13   33      0.026
  24    9   13   31      0.026
  24    9   13   32      0.026
  24    9   13   33    179.974
  25    9   13   31      0.026
  25    9   13   32      0.026
  25    9   13   33    179.974