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2-Phenylbenzothiazole
2-Phenylbenzothiazole ID: API-42757
CAS:883-93-2
Supplier:APIchem

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SMILES:s1c2c(nc1c1ccccc1)cccc2	ChemMol.com
FORMULA: C13H9NS
MASS: 211.2823
EXACT MASS: 211.0455703
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.6094     0.0000 
   C   3    0.9941     1.6117     0.0000 
   C   4    1.6117     0.9941     1.0000     0.0000 
   C   5    0.9940     0.9940     1.6095     1.6095     0.0000 
   C   6    1.7763     1.7763     2.5788     2.5788     1.0000     0.0000 
   C   7    1.8228     2.5576     1.0000     1.7320     2.5962     3.5401 
   C   8    2.5576     1.8228     1.7320     1.0000     2.5962     3.5401 
   C   9    2.6707     2.0845     3.3236     3.0519     1.7320     1.0000 
   C  10    2.0845     2.6707     3.0519     3.3236     1.7320     1.0000 
   C  11    2.6956     2.9792     1.7320     2.0000     3.3000     4.2911 
   C  12    2.9792     2.6956     2.0000     1.7320     3.3000     4.2911 
   C  13    3.5071     3.0842     4.2551     4.0465     2.6457     1.7320 
   C  14    3.0842     3.5071     4.0465     4.2551     2.6457     1.7320 
   C  15    3.6728     3.6728     4.5574     4.5574     3.0000     2.0000 
   H  16    1.9872     3.0271     1.4158     2.2901     2.8922     3.7625 
   H  17    3.0271     1.9872     2.2901     1.4158     2.8922     3.7625 
   H  18    2.8319     1.8718     3.3195     2.8659     1.8397     1.4158 
   H  19    1.8718     2.8319     2.8659     3.3195     1.8397     1.4158 
   H  20    3.2152     3.5979     2.2900     2.6199     3.8842     4.8667 
   H  21    3.5979     3.2152     2.6199     2.2900     3.8842     4.8667 
   H  22    4.0485     3.4459     4.7388     4.4328     3.1408     2.2901 
   H  23    3.4459     4.0485     4.4328     4.7388     3.1408     2.2901 
   H  24    4.2799     4.2799     5.1741     5.1741     3.6200     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    4.3197     3.8982     0.0000 
   C  10    3.8982     4.3197     1.7320     0.0000 
   C  11    1.0000     1.7320     4.9540     4.7759     0.0000 
   C  12    1.7320     1.0000     4.7759     4.9540     1.0000     0.0000 
   C  13    5.2394     4.8977     1.0000     2.0000     5.9216     5.7735 
   C  14    4.8977     5.2394     2.0000     1.0000     5.7735     5.9216 
   C  15    5.4878     5.4878     1.7320     1.7320     6.2818     6.2818 
   H  16    0.6200     2.6200     4.6215     3.9682     1.4158     2.2901 
   H  17    2.6200     0.6200     3.9682     4.6215     2.2901     1.4158 
   H  18    4.3166     3.6085     0.6201     2.2901     4.8416     4.5426 
   H  19    3.6085     4.3166     2.2901     0.6201     4.5426     4.8416 
   H  20    1.4157     2.2900     5.5575     5.2991     0.6200     1.4158 
   H  21    2.2900     1.4157     5.2991     5.5575     1.4158     0.6200 
   H  22    5.7337     5.2215     1.4158     2.6200     6.3631     6.1387 
   H  23    5.2215     5.7337     2.6200     1.4158     6.1387     6.3631 
   H  24    6.0984     6.0984     2.2901     2.2901     6.9000     6.9000 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     1.0000     0.0000 
   H  16    5.4909     4.9536     5.6338     0.0000 
   H  17    4.9536     5.4909     5.6338     3.2400     0.0000 
   H  18    1.4158     2.6200     2.2901     4.6901     3.5925     0.0000 
   H  19    2.6200     1.4158     2.2901     3.5925     4.6901     2.8060 
   H  20    6.5180     6.2990     6.8469     1.6199     2.8059     5.4576 
   H  21    6.2990     6.5180     6.8469     2.8059     1.6199     5.0239 
   H  22    0.6201     2.2901     1.4158     6.0200     5.2104     1.6200 
   H  23    2.2901     0.6201     1.4158     5.2104     6.0200     3.2401 
   H  24    1.4158     1.4158     0.6200     6.2302     6.2302     2.8059 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.0239     0.0000 
   H  21    5.4576     1.6200     0.0000 
   H  22    3.2401     6.9695     6.6354     0.0000 
   H  23    1.6200     6.6354     6.9695     2.8060     0.0000 
   H  24    2.8059     7.4629     7.4629     1.6200     1.6200     0.0000 




ATOMIC CHARGES
   S   1   -0.0671851782
   N   2   -0.2390298799
   C   3    0.0395318307
   C   4    0.0788806873
   C   5    0.1094418051
   C   6    0.0071512386
   C   7   -0.0458875504
   C   8   -0.0351864336
   C   9   -0.0520498448
   C  10   -0.0520498448
   C  11   -0.0605795678
   C  12   -0.0596854913
   C  13   -0.0611212706
   C  14   -0.0611212706
   C  15   -0.0617210277
   H  16    0.0629284014
   H  17    0.0639049000
   H  18    0.0624250759
   H  19    0.0624250759
   H  20    0.0617928767
   H  21    0.0618231717
   H  22    0.0617768523
   H  23    0.0617768523
   H  24    0.0617585916


BOND ANGLES
   3    1    5  Car   S2  Car    108.103
   4    2    5  Car  Nar  Car    108.103
   1    3    4   S2  Car  Car    107.848
   1    3    7   S2  Car  Car    132.151
   4    3    7  Car  Car  Car    120.001
   2    4    3  Nar  Car  Car    107.848
   2    4    8  Nar  Car  Car    132.151
   3    4    8  Car  Car  Car    120.001
   1    5    2   S2  Car  Nar    108.098
   1    5    6   S2  Car  Car    125.951
   2    5    6  Nar  Car  Car    125.951
   5    6    9  Car  Car  Car    120.001
   5    6   10  Car  Car  Car    120.001
   9    6   10  Car  Car  Car    119.999
   3    7   11  Car  Car  Car    119.999
   3    7   16  Car  Car   HC    120.001
  11    7   16  Car  Car   HC    120.001
   4    8   12  Car  Car  Car    119.999
   4    8   17  Car  Car   HC    120.001
  12    8   17  Car  Car   HC    120.001
   6    9   13  Car  Car  Car    120.001
   6    9   18  Car  Car   HC    120.002
  13    9   18  Car  Car   HC    119.997
   6   10   14  Car  Car  Car    120.001
   6   10   19  Car  Car   HC    120.002
  14   10   19  Car  Car   HC    119.997
   7   11   12  Car  Car  Car    120.001
   7   11   20  Car  Car   HC    119.998
  12   11   20  Car  Car   HC    120.002
   8   12   11  Car  Car  Car    120.001
   8   12   21  Car  Car   HC    119.998
  11   12   21  Car  Car   HC    120.002
   9   13   15  Car  Car  Car    120.001
   9   13   22  Car  Car   HC    119.997
  15   13   22  Car  Car   HC    120.002
  10   14   15  Car  Car  Car    120.001
  10   14   23  Car  Car   HC    119.997
  15   14   23  Car  Car   HC    120.002
  13   15   14  Car  Car  Car    119.999
  13   15   24  Car  Car   HC    120.001
  14   15   24  Car  Car   HC    120.001


TORSION ANGLES
   5    1    3    4      0.026
   5    1    3    7    179.974
   3    1    5    2      0.026
   3    1    5    6    179.974
   5    2    4    3      0.026
   5    2    4    8    179.974
   4    2    5    1      0.026
   4    2    5    6    179.974
   1    3    4    2      0.026
   1    3    4    8    179.974
   7    3    4    2    179.974
   7    3    4    8      0.026
   1    3    7   11    179.974
   1    3    7   16      0.026
   4    3    7   11      0.026
   4    3    7   16    179.974
   2    4    8   12    179.974
   2    4    8   17      0.026
   3    4    8   12      0.026
   3    4    8   17    179.974
   1    5    6    9    179.974
   1    5    6   10      0.026
   2    5    6    9      0.026
   2    5    6   10    179.974
   5    6    9   13    179.974
   5    6    9   18      0.026
  10    6    9   13      0.026
  10    6    9   18    179.974
   5    6   10   14    179.974
   5    6   10   19      0.026
   9    6   10   14      0.026
   9    6   10   19    179.974
   3    7   11   12      0.026
   3    7   11   20    179.974
  16    7   11   12    179.974
  16    7   11   20      0.026
   4    8   12   11      0.026
   4    8   12   21    179.974
  17    8   12   11    179.974
  17    8   12   21      0.026
   6    9   13   15      0.026
   6    9   13   22    179.974
  18    9   13   15    179.974
  18    9   13   22      0.026
   6   10   14   15      0.026
   6   10   14   23    179.974
  19   10   14   15    179.974
  19   10   14   23      0.026
   7   11   12    8      0.026
   7   11   12   21    179.974
  20   11   12    8    179.974
  20   11   12   21      0.026
   9   13   15   14      0.026
   9   13   15   24    179.974
  22   13   15   14    179.974
  22   13   15   24      0.026
  10   14   15   13      0.026
  10   14   15   24    179.974
  23   14   15   13    179.974
  23   14   15   24      0.026