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2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ID: AN-26968
CAS:862129-81-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S1CCC(=CC1)B1OC(C(O1)(C)C)(C)C	46739735
FORMULA: C11H19BO2S
MASS: 226.1434
EXACT MASS: 226.1198812
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.6779     0.0000 
   O   3    3.6779     1.6181     0.0000 
   C   4    4.5663     0.9999     1.6181     0.0000 
   C   5    4.5663     1.6180     1.0000     1.0000     0.0000 
   C   6    5.0603     1.4141     2.5876     0.9999     1.9753     0.0000 
   C   7    5.0603     2.5876     1.4141     1.9754     1.0000     2.9021 
   C   8    5.5613     2.3494     1.9753     1.4142     1.0000     2.0698 
   C   9    5.5613     1.9753     2.3495     1.0000     1.4142     1.1755 
   C  10    2.0000     1.7820     1.7821     2.5876     2.5876     3.1961 
   C  11    1.7320     2.0886     2.6767     3.0608     3.3317     3.3985 
   C  12    1.7321     2.6767     2.0886     3.3317     3.0608     4.0715 
   C  13    1.0000     3.0883     3.5129     4.0553     4.2636     4.3870 
   C  14    1.0001     3.5129     3.0883     4.2636     4.0554     4.9267 
   B  15    3.0000     1.0000     1.0001     1.6180     1.6180     2.3494 
   H  16    5.6509     1.9756     2.7437     1.1766     1.9038     0.7662 
   H  17    6.1791     2.5895     2.8851     1.6200     1.9038     1.6196 
   H  18    5.5401     2.1609     2.0691     1.1766     1.0698     1.7163 
   H  19    5.5401     2.0691     2.1609     1.0698     1.1766     1.4997 
   H  20    6.1791     2.8851     2.5895     1.9038     1.6200     2.3506 
   H  21    5.6509     2.7436     1.9756     1.9038     1.1766     2.6622 
   H  22    5.5815     2.7749     1.9037     1.9757     1.1766     2.7739 
   H  23    5.4369     3.1982     1.9037     2.5896     1.6201     3.4971 
   H  24    4.5641     2.5417     1.0697     2.1610     1.1766     3.1494 
   H  25    4.5640     1.0697     2.5417     1.1766     2.1609     0.6200 
   H  26    5.4369     1.9037     3.1982     1.6200     2.5895     0.6200 
   H  27    5.5814     1.9037     2.7749     1.1766     1.9756     0.6200 
   H  28    2.0295     2.2948     3.1693     3.2946     3.7158     3.4556 
   H  29    2.3451     1.5290     2.4139     2.5233     2.9194     2.7902 
   H  30    2.2901     2.8379     1.8744     3.3268     2.8743     4.1682 
   H  31    1.0812     3.6802     4.1271     4.6574     4.8834     4.9445 
   H  32    1.5967     3.0541     3.7558     4.0507     4.4001     4.2403 
   H  33    1.5968     3.7558     3.0541     4.4002     4.0507     5.1527 
   H  34    1.0813     4.1271     3.6802     4.8834     4.6574     5.5412 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1756     0.0000 
   C   9    2.0698     1.0000     0.0000 
   C  10    3.1962     3.5739     3.5739     0.0000 
   C  11    4.0715     4.2636     4.0553     1.0000     0.0000 
   C  12    3.3985     4.0554     4.2636     1.0001     1.7321     0.0000 
   C  13    4.9267     5.2207     5.0521     1.7320     1.0000     2.0000 
   C  14    4.3870     5.0521     5.2207     1.7321     2.0000     1.0000 
   B  15    2.3495     2.5876     2.5876     1.0000     1.7320     1.7321 
   H  16    2.6623     1.6200     0.6200     3.7118     4.0468     4.5007 
   H  17    2.3506     1.1766     0.6200     4.1887     4.6732     4.8550 
   H  18    1.4998     0.3800     0.6200     3.5408     4.1574     4.1071 
   H  19    1.7163     0.6200     0.3800     3.5408     4.1071     4.1574 
   H  20    1.6197     0.6200     1.1766     4.1887     4.8549     4.6732 
   H  21    0.7662     0.6200     1.6200     3.7118     4.5007     4.0468 
   H  22    0.6200     0.7662     1.7624     3.6610     4.4746     3.9571 
   H  23    0.6200     1.6197     2.5894     3.6610     4.5800     3.7292 
   H  24    0.6200     1.7163     2.4962     2.7925     3.7284     2.8654 
   H  25    3.1494     2.4961     1.7162     2.7924     2.8654     3.7284 
   H  26    3.4971     2.5893     1.6196     3.6609     3.7292     4.5800 
   H  27    2.7739     1.7623     0.7661     3.6609     3.9571     4.4746 
   H  28    4.5290     4.5935     4.2600     1.5968     0.6200     2.3452 
   H  29    3.7474     3.7994     3.5042     1.0812     0.6200     2.0295 
   H  30    3.0382     3.8366     4.1863     1.4158     2.2901     0.6200 
   H  31    5.5412     5.8387     5.6510     2.3451     1.5967     2.5068 
   H  32    5.1527     5.3126     5.0270     2.0296     1.0813     2.5069 
   H  33    4.2403     5.0270     5.3126     2.0296     2.5069     1.0813 
   H  34    4.9445     5.6510     5.8387     2.3451     2.5068     1.5967 

              C  13      C  14      B  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   B  15    2.6457     2.6458     0.0000 
   H  16    5.0452     5.4161     2.7749     0.0000 
   H  17    5.6706     5.8214     3.1981     0.8768     0.0000 
   H  18    5.1344     5.0937     2.5416     1.2400     0.8768     0.0000 
   H  19    5.0937     5.1344     2.5416     1.0000     0.7272     0.2400 
   H  20    5.8213     5.6706     3.1981     1.7346     1.0000     0.7272 
   H  21    5.4161     5.0452     2.7749     2.2400     1.7346     1.0000 
   H  22    5.3756     4.9531     2.7437     2.3817     1.9016     1.1440 
   H  23    5.3903     4.6889     2.8851     3.2000     2.7765     1.9847 
   H  24    4.5186     3.8376     2.0692     3.0451     2.8642     1.9896 
   H  25    3.8376     4.5186     2.0691     1.3831     2.2176     2.1787 
   H  26    4.6889     5.3903     2.8851     1.0474     1.9044     2.2177 
   H  27    4.9531     5.3756     2.7436     0.1723     1.0474     1.3831 
   H  28    1.0812     2.5069     2.1829     4.1618     4.8655     4.4433 
   H  29    1.5967     2.5068     1.4155     3.4565     4.1170     3.6579 
   H  30    2.6200     1.4158     1.8397     4.5022     4.7469     3.9434 
   H  31    0.6200     2.0295     3.2657     5.6216     6.2681     5.7476 
   H  32    0.6200     2.3452     2.8114     4.9441     5.6365     5.1832 
   H  33    2.3452     0.6200     2.8114     5.5731     5.8926     5.1144 
   H  34    2.0295     0.6200     3.2657     6.0359     6.4378     5.7025 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    1.3832     1.0474     0.1724     0.0000 
   H  23    2.2178     1.9045     1.0475     0.8769     0.0000 
   H  24    2.1788     2.2177     1.3832     1.2400     0.8768     0.0000 
   H  25    1.9895     2.8641     3.0450     3.1326     3.7653     3.2853 
   H  26    1.9846     2.7764     3.1999     3.3241     4.0815     3.7653 
   H  27    1.1439     1.9015     2.3816     2.5189     3.3241     3.1326 
   H  28    4.3628     5.1601     4.8924     4.8836     5.0669     4.2360 
   H  29    3.5865     4.3710     4.0959     4.0889     4.2976     3.4836 
   H  30    4.0278     4.4416     3.7395     3.6303     3.2918     2.4599 
   H  31    5.7024     6.4378     6.0358     5.9946     5.9968     5.1230 
   H  32    5.1144     5.8926     5.5731     5.5511     5.6580     4.8018 
   H  33    5.1833     5.6365     4.9441     4.8348     4.4676     3.6544 
   H  34    5.7477     6.2681     5.6216     5.5231     5.2117     4.3774 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    2.8707     3.6905     4.0510     0.0000 
   H  29    2.2477     3.1096     3.3598     0.7971     0.0000 
   H  30    3.9076     4.7210     4.4997     2.9097     2.4959     0.0000 
   H  31    4.3774     5.2117     5.5231     1.5278     2.1652     3.1205 
   H  32    3.6544     4.4676     4.8348     0.7847     1.5279     3.1206 
   H  33    4.8018     5.6580     5.5511     3.0558     2.9499     1.2047 
   H  34    5.1230     5.9968     5.9946     2.9499     3.0556     1.9203 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    2.6463     2.9533     0.0000 
   H  34    2.1561     2.6463     0.7970     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   B  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000


BOND ANGLES
  13    1   14   C3   S3   C3    120.001
   4    2   15   C3   O3   B2    108.001
   5    3   15   C3   O3   B2    107.992
   2    4    5   O3   C3   C3    108.000
   2    4    6   O3   C3   C3     90.000
   2    4    9   O3   C3   C3    162.000
   5    4    6   C3   C3   C3    162.000
   5    4    9   C3   C3   C3     90.000
   6    4    9   C3   C3   C3     72.000
   3    5    4   O3   C3   C3    108.006
   3    5    7   O3   C3   C3     89.993
   3    5    8   O3   C3   C3    161.994
   4    5    7   C3   C3   C3    162.002
   4    5    8   C3   C3   C3     90.000
   7    5    8   C3   C3   C3     72.002
   4    6   25   C3   C3   HC     90.002
   4    6   26   C3   C3   HC    179.974
   4    6   27   C3   C3   HC     90.001
  25    6   26   HC   C3   HC     89.997
  25    6   27   HC   C3   HC    179.974
  26    6   27   HC   C3   HC     90.000
   5    7   22   C3   C3   HC     89.999
   5    7   23   C3   C3   HC    179.974
   5    7   24   C3   C3   HC     90.004
  22    7   23   HC   C3   HC     90.000
  22    7   24   HC   C3   HC    179.974
  23    7   24   HC   C3   HC     89.997
   5    8   19   C3   C3   HC     90.000
   5    8   20   C3   C3   HC    179.974
   5    8   21   C3   C3   HC     90.000
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000
   4    9   16   C3   C3   HC     90.000
   4    9   17   C3   C3   HC    179.974
   4    9   18   C3   C3   HC     90.000
  16    9   17   HC   C3   HC     90.000
  16    9   18   HC   C3   HC    179.974
  17    9   18   HC   C3   HC     90.000
  11   10   12   C3   C2   C2    120.001
  11   10   15   C3   C2   B2    120.001
  12   10   15   C2   C2   B2    119.998
  10   11   13   C2   C3   C3    120.001
  10   11   28   C2   C3   HC    160.002
  10   11   29   C2   C3   HC     79.995
  13   11   28   C3   C3   HC     79.997
  13   11   29   C3   C3   HC    160.004
  28   11   29   HC   C3   HC     80.007
  10   12   14   C2   C2   C3    119.998
  10   12   30   C2   C2   HC    120.000
  14   12   30   C3   C2   HC    120.002
   1   13   11   S3   C3   C3    120.001
   1   13   31   S3   C3   HC     79.995
   1   13   32   S3   C3   HC    159.993
  11   13   31   C3   C3   HC    160.004
  11   13   32   C3   C3   HC     80.006
  31   13   32   HC   C3   HC     79.998
   1   14   12   S3   C3   C2    119.998
   1   14   33   S3   C3   HC    159.996
   1   14   34   S3   C3   HC     79.998
  12   14   33   C2   C3   HC     80.006
  12   14   34   C2   C3   HC    160.004
  33   14   34   HC   C3   HC     79.998
   2   15    3   O3   B2   O3    108.001
   2   15   10   O3   B2   C2    126.001
   3   15   10   O3   B2   C2    125.998


TORSION ANGLES
  14    1   13   11      0.026
  14    1   13   31    179.974
  14    1   13   32    179.974
  13    1   14   12      0.026
  13    1   14   33    179.974
  13    1   14   34    179.974
  15    2    4    5      0.026
  15    2    4    6    179.974
  15    2    4    9    179.974
   4    2   15    3      0.026
   4    2   15   10    179.974
  15    3    5    4      0.026
  15    3    5    7    179.974
  15    3    5    8    179.974
   5    3   15    2      0.026
   5    3   15   10    179.974
   2    4    5    3      0.026
   2    4    5    7    179.974
   2    4    5    8    179.974
   6    4    5    3    179.974
   6    4    5    7      0.026
   6    4    5    8      0.026
   9    4    5    3    179.974
   9    4    5    7      0.026
   9    4    5    8      0.026
   2    4    6   25      0.026
   2    4    6   26      0.026
   2    4    6   27    179.974
   5    4    6   25    179.974
   5    4    6   26    179.974
   5    4    6   27      0.026
   9    4    6   25    179.974
   9    4    6   26    179.974
   9    4    6   27      0.026
   2    4    9   16      0.026
   2    4    9   17    180.000
   2    4    9   18    179.974
   5    4    9   16    179.974
   5    4    9   17    180.000
   5    4    9   18      0.026
   6    4    9   16      0.026
   6    4    9   17    180.000
   6    4    9   18    179.974
   3    5    7   22    179.974
   3    5    7   23    179.974
   3    5    7   24      0.026
   4    5    7   22      0.026
   4    5    7   23      0.026
   4    5    7   24    179.974
   8    5    7   22      0.026
   8    5    7   23      0.026
   8    5    7   24    179.974
   3    5    8   19    179.974
   3    5    8   20    180.000
   3    5    8   21      0.026
   4    5    8   19      0.026
   4    5    8   20    180.000
   4    5    8   21    179.974
   7    5    8   19    179.974
   7    5    8   20    180.000
   7    5    8   21      0.026
  12   10   11   13      0.026
  12   10   11   28    179.974
  12   10   11   29    179.974
  15   10   11   13    179.974
  15   10   11   28      0.026
  15   10   11   29      0.026
  11   10   12   14      0.026
  11   10   12   30    179.974
  15   10   12   14    179.974
  15   10   12   30      0.026
  11   10   15    2      0.026
  11   10   15    3    179.974
  12   10   15    2    179.974
  12   10   15    3      0.026
  10   11   13    1      0.026
  10   11   13   31    179.974
  10   11   13   32    179.974
  28   11   13    1    179.974
  28   11   13   31      0.026
  28   11   13   32      0.026
  29   11   13    1    179.974
  29   11   13   31      0.026
  29   11   13   32      0.026
  10   12   14    1      0.026
  10   12   14   33    179.974
  10   12   14   34    179.974
  30   12   14    1    179.974
  30   12   14   33      0.026
  30   12   14   34      0.026