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2-(1,3-benzothiazol-2-yl)acetonitrile
2-(1,3-benzothiazol-2-yl)acetonitrile ID: AN-40208
CAS:56278-50-3
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c2c(nc1CC#N)cccc2	342465
FORMULA: C9H6N2S
MASS: 174.2223
EXACT MASS: 174.0251692
INTERATOMIC DISTANCES

              S   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.6095     0.0000 
   N   3    3.6208     2.7450     0.0000 
   C   4    0.9942     1.6117     4.1764     0.0000 
   C   5    1.6118     0.9941     3.7387     1.0000     0.0000 
   C   6    0.9941     0.9940     2.6457     1.6095     1.6095     0.0000 
   C   7    1.8228     2.5576     5.1757     1.0000     1.7320     2.5962 
   C   8    2.5577     1.8228     4.4564     1.7320     1.0000     2.5962 
   C   9    1.7764     1.7763     2.0000     2.5788     2.5788     1.0000 
   C  10    2.6956     2.9792     5.7157     1.7320     2.0000     3.3000 
   C  11    2.9792     2.6956     5.4042     2.0000     1.7320     3.3000 
   C  12    2.6708     2.0845     1.0000     3.3236     3.0519     1.7320 
   H  13    1.9872     3.0271     5.5281     1.4158     2.2901     2.8922 
   H  14    3.0272     1.9872     4.3973     2.2901     1.4158     2.8922 
   H  15    2.2458     2.3930     1.9884     3.1258     3.1929     1.5967 
   H  16    1.4886     2.0448     2.5913     2.4247     2.6647     1.0812 
   H  17    3.2152     3.5979     6.3315     2.2900     2.6199     3.8842 
   H  18    3.5979     3.2152     5.8716     2.6199     2.2900     3.8842 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.5401     3.5401     0.0000 
   C  10    1.0000     1.7320     4.2911     0.0000 
   C  11    1.7320     1.0000     4.2911     1.0000     0.0000 
   C  12    4.3197     3.8982     1.0000     4.9540     4.7759     0.0000 
   H  13    0.6200     2.6200     3.7625     1.4158     2.2901     4.6215 
   H  14    2.6200     0.6200     3.7625     2.2901     1.4158     3.9682 
   H  15    4.0558     4.1590     0.6200     4.8530     4.8966     1.0813 
   H  16    3.3112     3.6615     0.6200     4.1557     4.3001     1.5968 
   H  17    1.4157     2.2900     4.8667     0.6200     1.4158     5.5575 
   H  18    2.2900     1.4157     4.8667     1.4158     0.6200     5.2991 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    4.2203     4.3801     0.0000 
   H  16    3.4396     3.9734     0.7971     0.0000 
   H  17    1.6199     2.8059     5.4145     4.6953     0.0000 
   H  18    2.8059     1.6199     5.4776     4.9015     1.6200     0.0000 




ATOMIC CHARGES
   S   1   -0.0710775809
   N   2   -0.2429871432
   N   3   -0.1961572481
   C   4    0.0392314802
   C   5    0.0785117268
   C   6    0.0932434645
   C   7   -0.0458970242
   C   8   -0.0351984459
   C   9    0.0833386114
   C  10   -0.0605796850
   C  11   -0.0596856414
   C  12    0.0692873570
   H  13    0.0629282862
   H  14    0.0639047521
   H  15    0.0487605216
   H  16    0.0487605216
   H  17    0.0617928763
   H  18    0.0618231711


BOND ANGLES
   4    1    6  Car   S2  Car    108.094
   5    2    6  Car  Nar  Car    108.103
   1    4    5   S2  Car  Car    107.854
   1    4    7   S2  Car  Car    132.146
   5    4    7  Car  Car  Car    120.001
   2    5    4  Nar  Car  Car    107.848
   2    5    8  Nar  Car  Car    132.151
   4    5    8  Car  Car  Car    120.001
   1    6    2   S2  Car  Nar    108.101
   1    6    9   S2  Car   C3    125.948
   2    6    9  Nar  Car   C3    125.951
   4    7   10  Car  Car  Car    119.999
   4    7   13  Car  Car   HC    120.001
  10    7   13  Car  Car   HC    120.001
   5    8   11  Car  Car  Car    119.999
   5    8   14  Car  Car   HC    120.001
  11    8   14  Car  Car   HC    120.001
   6    9   12  Car   C3   C1    120.001
   6    9   15  Car   C3   HC    159.996
   6    9   16  Car   C3   HC     79.997
  12    9   15   C1   C3   HC     80.004
  12    9   16   C1   C3   HC    160.002
  15    9   16   HC   C3   HC     79.999
   7   10   11  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
  11   10   17  Car  Car   HC    120.002
   8   11   10  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    119.998
  10   11   18  Car  Car   HC    120.002
   3   12    9   N1   C1   C3    179.974


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