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3-(Trifluoromethyl)thiophenol
3-(Trifluoromethyl)thiophenol ID: API-42925
CAS:937-00-8
Supplier:APIchem

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SMILES:Sc1cc(ccc1)C(F)(F)F	ChemMol.com
FORMULA: C7H5F3S
MASS: 178.1748
EXACT MASS: 178.0064058
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    4.3589     0.0000 
   F   3    4.0576     1.4142     0.0000 
   F   4    3.0880     1.4142     2.0000     0.0000 
   C   5    2.6457     2.0000     1.4142     1.4142     0.0000 
   C   6    1.7320     2.6457     2.3942     1.5060     1.0000     0.0000 
   C   7    3.0000     2.6458     1.5060     2.3942     1.0001     1.7321 
   C   8    3.4641     1.0000     1.0000     1.0000     1.0000     1.7320 
   C   9    1.0000     3.6055     3.1196     2.5036     1.7320     1.0000 
   C  10    2.6458     3.6056     2.5036     3.1197     1.7321     2.0000 
   C  11    1.7320     4.0000     3.1623     3.1623     2.0000     1.7320 
   H  12    1.8397     2.6008     2.6814     1.2564     1.4157     0.6200 
   H  13    3.6200     2.6009     1.2564     2.6815     1.4158     2.2901 
   H  14    3.1408     4.0601     2.8388     3.6974     2.2901     2.6200 
   H  15    1.8396     4.6200     3.7556     3.7556     2.6200     2.2901 
   H  16    0.6200     4.9340     4.5352     3.6933     3.1407     2.2901 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     2.6457     0.0000 
   C  10    1.0000     2.6458     1.7321     0.0000 
   C  11    1.7321     3.0000     1.0000     1.0001     0.0000 
   H  12    2.2901     1.8396     1.4158     2.6200     2.2900     0.0000 
   H  13    0.6200     1.8397     2.6200     1.4158     2.2901     2.8059 
   H  14    1.4158     3.1408     2.2901     0.6200     1.4158     3.2400 
   H  15    2.2901     3.6200     1.4158     1.4158     0.6200     2.8059 
   H  16    3.3533     4.0130     1.4158     2.8292     1.8396     2.4522 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.8059     1.6200     0.0000 
   H  16    3.9665     3.2380     1.7320     0.0000 



ATOMIC CHARGES
   S   1   -0.1425984590
   F   2   -0.1659022111
   F   3   -0.1659022111
   F   4   -0.1659022111
   C   5    0.0558403159
   C   6   -0.0369241662
   C   7   -0.0500524721
   C   8    0.4174539793
   C   9    0.0052687675
   C  10   -0.0601970730
   C  11   -0.0485353601
   H  12    0.0633919922
   H  13    0.0623048007
   H  14    0.0618027532
   H  15    0.0628444512
   H  16    0.1071071035


BOND ANGLES
   9    1   16  Car   S3   HC    120.001
   6    5    7  Car  Car  Car    120.001
   6    5    8  Car  Car   C3    120.001
   7    5    8  Car  Car   C3    119.998
   5    6    9  Car  Car  Car    120.001
   5    6   12  Car  Car   HC    119.998
   9    6   12  Car  Car   HC    120.002
   5    7   10  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
  10    7   13  Car  Car   HC    120.002
   2    8    3    F   C3    F     90.000
   2    8    4    F   C3    F     90.000
   2    8    5    F   C3  Car    179.974
   3    8    4    F   C3    F    179.974
   3    8    5    F   C3  Car     90.000
   4    8    5    F   C3  Car     90.000
   1    9    6   S3  Car  Car    120.001
   1    9   11   S3  Car  Car    119.999
   6    9   11  Car  Car  Car    120.001
   7   10   11  Car  Car  Car    119.998
   7   10   14  Car  Car   HC    120.002
  11   10   14  Car  Car   HC    120.000
   9   11   10  Car  Car  Car    120.001
   9   11   15  Car  Car   HC    120.001
  10   11   15  Car  Car   HC    119.998


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