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4-Methyl-2-mercaptobenzothiazole
4-Methyl-2-mercaptobenzothiazole ID: API-45470
CAS:2268-77-1
Supplier:APIchem

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SMILES:s1c2c([nH]c1=S)c(ccc2)C	ChemMol.com
FORMULA: C8H7NS2
MASS: 181.2779
EXACT MASS: 181.0019912
INTERATOMIC DISTANCES

              S   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.7763     0.0000 
   N   3    1.6094     1.7763     0.0000 
   C   4    1.6117     2.5788     0.9941     0.0000 
   C   5    2.5576     3.5401     1.8228     1.0000     0.0000 
   C   6    0.9941     2.5788     1.6117     1.0000     1.7320     0.0000 
   C   7    2.9792     4.2911     2.6956     1.7320     1.0000     2.0000 
   C   8    1.8228     3.5401     2.5576     1.7320     2.0000     1.0000 
   C   9    3.3393     3.9411     2.1710     1.7320     1.0000     2.6457 
   C  10    2.6956     4.2911     2.9792     2.0000     1.7320     1.7320 
   C  11    0.9940     1.0000     0.9940     1.6095     2.5962     1.6095 
   H  12    2.2072     1.9694     0.6201     1.4479     2.0433     2.2101 
   H  13    3.5979     4.8667     3.2152     2.2900     1.4157     2.6199 
   H  14    1.9872     3.7625     3.0271     2.2901     2.6200     1.4158 
   H  15    3.0476     3.4213     1.6883     1.5200     1.1766     2.5121 
   H  16    3.8747     4.2891     2.5651     2.2901     1.6200     3.2380 
   H  17    3.7125     4.4864     2.7101     2.1114     1.1766     2.9083 
   H  18    3.2152     4.8667     3.5979     2.6199     2.2900     2.2900 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     3.0000     0.0000 
   C  10    1.0000     1.0000     2.6457     0.0000 
   C  11    3.3000     2.5962     3.1210     3.3000     0.0000 
   H  12    3.0069     3.1227     2.0945     3.4394     1.4479     0.0000 
   H  13    0.6200     2.2900     1.8396     1.4158     3.8842     3.4575 
   H  14    2.2901     0.6200     3.6200     1.4158     2.8922     3.6200 
   H  15    2.1114     3.0634     0.6200     2.9083     2.6747     1.5116 
   H  16    2.2901     3.6200     0.6200     3.2380     3.5503     2.3500 
   H  17    1.5200     3.0634     0.6200     2.5121     3.6188     2.6939 
   H  18    1.4158     1.4157     3.1407     0.6200     3.8842     4.0585 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    2.3470     3.6727     0.0000 
   H  16    2.2900     4.2400     0.8768     0.0000 
   H  17    1.4244     3.6727     1.2400     0.8768     0.0000 
   H  18    1.6200     1.6199     3.4624     3.7058     2.9170     0.0000 




ATOMIC CHARGES
   S   1   -0.0621154984
   S   2   -0.0249687952
   N   3   -0.3426367770
   C   4    0.0572682388
   C   5   -0.0260274004
   C   6    0.0381633533
   C   7   -0.0568265060
   C   8   -0.0459243576
   C   9   -0.0377319634
   C  10   -0.0603326608
   C  11    0.1239572199
   H  12    0.1669084326
   H  13    0.0620845110
   H  14    0.0629279465
   H  15    0.0278177314
   H  16    0.0278177314
   H  17    0.0278177314
   H  18    0.0618010623


BOND ANGLES
   6    1   11  Car   S2  Car    108.103
   4    3   11  Car  Nar  Car    108.103
   4    3   12  Car  Nar   HC    125.944
  11    3   12  Car  Nar   HC    125.953
   3    4    5  Nar  Car  Car    132.151
   3    4    6  Nar  Car  Car    107.848
   5    4    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.999
   4    5    9  Car  Car   C3    120.001
   7    5    9  Car  Car   C3    120.001
   1    6    4   S2  Car  Car    107.848
   1    6    8   S2  Car  Car    132.151
   4    6    8  Car  Car  Car    120.001
   5    7   10  Car  Car  Car    120.001
   5    7   13  Car  Car   HC    119.998
  10    7   13  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    119.999
   6    8   14  Car  Car   HC    120.001
  10    8   14  Car  Car   HC    120.001
   5    9   15  Car   C3   HC     90.000
   5    9   16  Car   C3   HC    179.974
   5    9   17  Car   C3   HC     90.000
  15    9   16   HC   C3   HC     90.000
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   7   10    8  Car  Car  Car    120.001
   7   10   18  Car  Car   HC    120.002
   8   10   18  Car  Car   HC    119.998
   1   11    2   S2  Car   S2    125.951
   1   11    3   S2  Car  Nar    108.098
   2   11    3   S2  Car  Nar    125.951


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