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Sodium mercaptobenzothiazole
Sodium mercaptobenzothiazole ID: API-45844
CAS:2492-26-4
Supplier:APIchem

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SMILES:s1c2c(nc1[S-])cccc2.[Na+]	ChemMol.com
FORMULA: C7H4NNaS2
MASS: 189.2331
EXACT MASS: 188.9682854
INTERATOMIC DISTANCES

              S   1      S   2     Na   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.7763     0.0000 
  Na   3    2.6707     1.0000     0.0000 
   N   4    1.6094     1.7763     2.0845     0.0000 
   C   5    0.9941     2.5788     3.3236     1.6117     0.0000 
   C   6    1.6117     2.5788     3.0519     0.9941     1.0000     0.0000 
   C   7    1.8228     3.5401     4.3197     2.5576     1.0000     1.7320 
   C   8    2.5576     3.5401     3.8982     1.8228     1.7320     1.0000 
   C   9    2.6956     4.2911     4.9540     2.9792     1.7320     2.0000 
   C  10    2.9792     4.2911     4.7759     2.6956     2.0000     1.7320 
   C  11    0.9940     1.0000     1.7320     0.9940     1.6095     1.6095 
   H  12    1.9872     3.7625     4.6215     3.0271     1.4158     2.2901 
   H  13    3.0271     3.7625     3.9682     1.9872     2.2901     1.4158 
   H  14    3.2152     4.8667     5.5575     3.5979     2.2900     2.6199 
   H  15    3.5979     4.8667     5.2991     3.2152     2.6199     2.2900 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    2.5962     2.5962     3.3000     3.3000     0.0000 
   H  12    0.6200     2.6200     1.4158     2.2901     2.8922     0.0000 
   H  13    2.6200     0.6200     2.2901     1.4158     2.8922     3.2400 
   H  14    1.4157     2.2900     0.6200     1.4158     3.8842     1.6199 
   H  15    2.2900     1.4157     1.4158     0.6200     3.8842     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    0.0000000000
   S   2   -1.0000000000
  Na   3    0.0000000000
   N   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
   H  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000


BOND ANGLES
   5    1   11  Car   S2  Car    108.103
   6    4   11  Car  Nar  Car    108.103
   1    5    6   S2  Car  Car    107.848
   1    5    7   S2  Car  Car    132.151
   6    5    7  Car  Car  Car    120.001
   4    6    5  Nar  Car  Car    107.848
   4    6    8  Nar  Car  Car    132.151
   5    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.999
   5    7   12  Car  Car   HC    120.001
   9    7   12  Car  Car   HC    120.001
   6    8   10  Car  Car  Car    119.999
   6    8   13  Car  Car   HC    120.001
  10    8   13  Car  Car   HC    120.001
   7    9   10  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    119.998
  10    9   14  Car  Car   HC    120.002
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
   9   10   15  Car  Car   HC    120.002
   1   11    2   S2  Car   S3    125.951
   1   11    4   S2  Car  Nar    108.098
   2   11    4   S3  Car  Nar    125.951


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