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3-(Trifluoromethyl)pyridine-2-thiol
3-(Trifluoromethyl)pyridine-2-thiol ID: API-28927
CAS:104040-74-6
Supplier:APIchem

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SMILES:S=c1[nH]cccc1C(F)(F)F	ChemMol.com
FORMULA: C6H4F3NS
MASS: 179.1629
EXACT MASS: 179.0016548
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    2.6457     0.0000 
   F   3    2.9093     1.4142     0.0000 
   F   4    1.2393     1.4142     2.0000     0.0000 
   N   5    1.7321     3.6056     3.1196     2.5036     0.0000 
   C   6    1.7320     2.0000     1.4142     1.4142     1.7321     0.0000 
   C   7    1.0000     2.6457     2.3941     1.5060     1.0001     1.0000 
   C   8    2.6458     2.6458     1.5060     2.3942     2.0000     1.0001 
   C   9    2.0000     1.0000     1.0000     1.0000     2.6458     1.0000 
   C  10    3.0000     3.6055     2.5036     3.1196     1.7320     1.7321 
   C  11    2.6458     4.0000     3.1623     3.1623     1.0000     2.0000 
   H  12    3.1408     2.6009     1.2564     2.6815     2.6200     1.4158 
   H  13    1.8397     4.0601     3.6973     2.8388     0.6200     2.2901 
   H  14    3.6200     4.0601     2.8387     3.6973     2.2900     2.2901 
   H  15    3.1408     4.6200     3.7556     3.7556     1.4157     2.6200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    2.0000     1.0000     2.6458     0.0000 
   C  11    1.7321     1.7320     3.0000     1.0000     0.0000 
   H  12    2.2901     0.6200     1.8397     1.4158     2.2901     0.0000 
   H  13    1.4158     2.6200     3.1408     2.2901     1.4158     3.2400 
   H  14    2.6200     1.4157     3.1408     0.6200     1.4158     1.6199 
   H  15    2.2901     2.2900     3.6200     1.4158     0.6200     2.8059 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6199     1.6200     0.0000 



ATOMIC CHARGES
   S   1   -0.0321881903
   F   2   -0.1658043774
   F   3   -0.1658043774
   F   4   -0.1658043774
   N   5   -0.3549394412
   C   6    0.0853706740
   C   7    0.0959765838
   C   8   -0.0462202482
   C   9    0.4198182430
   C  10   -0.0451518942
   C  11    0.0025902956
   H  12    0.0624312969
   H  13    0.1658254479
   H  14    0.0632074021
   H  15    0.0806929628


BOND ANGLES
   7    5   11  Car  Nar  Car    120.001
   7    5   13  Car  Nar   HC    119.998
  11    5   13  Car  Nar   HC    120.001
   7    6    8  Car  Car  Car    119.998
   7    6    9  Car  Car   C3    120.001
   8    6    9  Car  Car   C3    120.001
   1    7    5   S2  Car  Nar    120.001
   1    7    6   S2  Car  Car    120.001
   5    7    6  Nar  Car  Car    119.998
   6    8   10  Car  Car  Car    120.001
   6    8   12  Car  Car   HC    119.998
  10    8   12  Car  Car   HC    120.001
   2    9    3    F   C3    F     90.000
   2    9    4    F   C3    F     90.000
   2    9    6    F   C3  Car    179.974
   3    9    4    F   C3    F    179.974
   3    9    6    F   C3  Car     90.000
   4    9    6    F   C3  Car     90.000
   8   10   11  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    119.998
  11   10   14  Car  Car   HC    120.002
   5   11   10  Nar  Car  Car    120.001
   5   11   15  Nar  Car   HC    119.998
  10   11   15  Car  Car   HC    120.002


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