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S-Phenyl thioacetate
S-Phenyl thioacetate ID: API-42908
CAS:934-87-2
Supplier:APIchem

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SMILES:S(c1ccccc1)C(=O)C	ChemMol.com
FORMULA: C8H8OS
MASS: 152.2135
EXACT MASS: 152.0295859
INTERATOMIC DISTANCES

              S   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    1.0000     2.0000     0.0000 
   C   4    1.7320     3.0000     1.0000     0.0000 
   C   5    1.7320     1.7321     1.0000     1.7320     0.0000 
   C   6    2.6457     3.6056     1.7320     1.0000     2.0000     0.0000 
   C   7    2.6457     2.6458     1.7320     2.0000     1.0000     1.7320 
   C   8    3.0000     3.4641     2.0000     1.7320     1.7320     1.0000 
   C   9    1.0000     1.0001     1.7320     2.6457     2.0000     3.4641 
   C  10    1.7320     1.7321     2.6457     3.4641     3.0000     4.3589 
   H  11    1.8396     3.3533     1.4157     0.6200     2.2900     1.4158 
   H  12    1.8397     1.2347     1.4158     2.2901     0.6201     2.6200 
   H  13    3.1407     4.2100     2.2900     1.4158     2.6199     0.6200 
   H  14    3.1408     2.8292     2.2901     2.6200     1.4158     2.2901 
   H  15    3.6200     4.0131     2.6200     2.2901     2.2901     1.4158 
   H  16    2.1114     1.5201     2.9083     3.8121     3.0634     4.6402 
   H  17    2.2901     2.2901     3.2380     4.0130     3.6200     4.9340 
   H  18    1.5200     2.1115     2.5121     3.1995     3.0634     4.1517 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     3.6055     0.0000 
   C  10    4.0000     4.5826     1.0000     0.0000 
   H  11    2.6199     2.2900     2.8291     3.5191     0.0000 
   H  12    1.4158     2.2901     1.7733     2.7431     2.8059     0.0000 
   H  13    2.2900     1.4157     4.0130     4.8707     1.6200     3.2400 
   H  14    0.6201     1.4158     3.3533     4.3433     3.2400     1.6200 
   H  15    1.4158     0.6200     4.2100     5.1927     2.8059     2.8059 
   H  16    4.0478     4.7390     1.1766     0.6200     3.9474     2.6913 
   H  17    4.6200     5.1927     1.6200     0.6200     4.0130     3.3533 
   H  18    4.0478     4.5067     1.1766     0.6200     3.1551     2.9283 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6199     1.6200     0.0000 
   H  16    5.1886     4.3108     5.3313     0.0000 
   H  17    5.4270     4.9592     5.8050     0.8768     0.0000 
   H  18    4.6146     4.4626     5.1259     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   S   1   -0.0523867235
   O   2   -0.2851737742
   C   3    0.0153840328
   C   4   -0.0478988709
   C   5   -0.0478988709
   C   6   -0.0607081812
   C   7   -0.0607081812
   C   8   -0.0616924346
   C   9    0.1909204834
   C  10    0.0047114331
   H  11    0.0628628897
   H  12    0.0628628897
   H  13    0.0617912866
   H  14    0.0617912866
   H  15    0.0617589573
   H  16    0.0314612590
   H  17    0.0314612590
   H  18    0.0314612590


BOND ANGLES
   3    1    9  Car   S3   C2    120.001
   1    3    4   S3  Car  Car    120.001
   1    3    5   S3  Car  Car    120.001
   4    3    5  Car  Car  Car    119.999
   3    4    6  Car  Car  Car    120.001
   3    4   11  Car  Car   HC    119.998
   6    4   11  Car  Car   HC    120.002
   3    5    7  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    120.002
   7    5   12  Car  Car   HC    119.997
   4    6    8  Car  Car  Car    120.001
   4    6   13  Car  Car   HC    120.002
   8    6   13  Car  Car   HC    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.997
   8    7   14  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.999
   6    8   15  Car  Car   HC    120.001
   7    8   15  Car  Car   HC    120.001
   1    9    2   S3   C2   O2    120.001
   1    9   10   S3   C2   C3    120.001
   2    9   10   O2   C2   C3    119.998
   9   10   16   C2   C3   HC     90.000
   9   10   17   C2   C3   HC    179.974
   9   10   18   C2   C3   HC     90.000
  16   10   17   HC   C3   HC     90.000
  16   10   18   HC   C3   HC    179.974
  17   10   18   HC   C3   HC     90.000


TORSION ANGLES
   9    1    3    4    179.974
   9    1    3    5      0.026
   3    1    9    2      0.026
   3    1    9   10    179.974
   1    3    4    6    179.974
   1    3    4   11      0.026
   5    3    4    6      0.026
   5    3    4   11    179.974
   1    3    5    7    179.974
   1    3    5   12      0.026
   4    3    5    7      0.026
   4    3    5   12    179.974
   3    4    6    8      0.026
   3    4    6   13    179.974
  11    4    6    8    179.974
  11    4    6   13      0.026
   3    5    7    8      0.026
   3    5    7   14    179.974
  12    5    7    8    179.974
  12    5    7   14      0.026
   4    6    8    7      0.026
   4    6    8   15    179.974
  13    6    8    7    179.974
  13    6    8   15      0.026
   5    7    8    6      0.026
   5    7    8   15    179.974
  14    7    8    6    179.974
  14    7    8   15      0.026
   1    9   10   16    179.974
   1    9   10   17    180.000
   1    9   10   18      0.026
   2    9   10   16      0.026
   2    9   10   17    180.000
   2    9   10   18    179.974