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2-chlorothioxanthen-9-one
2-chlorothioxanthen-9-one ID: AN-8374
CAS:86-39-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc2c(sc3c(c2=O)cccc3)cc1	618848
FORMULA: C13H7ClOS
MASS: 246.7121
EXACT MASS: 245.9906135
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    4.0694     0.0000 
   O   3    3.6626     3.0000     0.0000 
   C   4    2.7152     1.7321     1.7321     0.0000 
   C   5    4.4273     1.7320     1.7320     1.7321     0.0000 
   C   6    3.0693     1.0001     2.6458     1.0000     2.0000     0.0000 
   C   7    4.6529     1.0000     2.6457     2.0000     1.0000     1.7321 
   C   8    3.5303     2.0000     1.0000     1.0001     1.0000     1.7321 
   C   9    1.7702     2.6903     2.0073     1.0416     2.6799     1.7761 
   C  10    5.2901     2.6902     2.0072     2.6799     1.0416     3.0416 
   C  11    2.7152     1.7603     3.5080     1.7760     3.0415     1.0416 
   C  12    5.6766     1.7602     3.5080     3.0415     1.7760     2.6799 
   C  13    1.0000     3.0694     3.0490     1.8001     3.5322     2.0693 
   C  14    1.7702     2.7088     3.6691     2.0693     3.6767     1.8001 
   C  15    6.2166     3.0693     3.0489     3.5322     1.8001     3.6767 
   C  16    6.3859     2.7087     3.6691     3.6767     2.0693     3.5322 
   H  17    1.8859     3.1812     1.7865     1.4559     2.8621     2.3300 
   H  18    5.3205     3.1812     1.7865     2.8622     1.4559     3.3914 
   H  19    3.2148     1.8710     4.0532     2.3299     3.3912     1.4558 
   H  20    5.9233     1.8710     4.0532     3.3913     2.3300     2.8621 
   H  21    1.8859     3.2062     4.2751     2.6893     4.2806     2.3593 
   H  22    6.7346     3.6892     3.4078     4.0814     2.3593     4.2806 
   H  23    6.9834     3.2061     4.2751     4.2806     2.6893     4.0814 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.0416     1.7603     0.0000 
   C  10    1.7761     1.7602     3.5199     0.0000 
   C  11    2.6799     2.6902     2.0693     4.0831     0.0000 
   C  12    1.0416     2.6901     4.0831     2.0693     3.5199     0.0000 
   C  13    3.6767     2.7088     1.0417     4.4557     1.8001     4.6913 
   C  14    3.5322     3.0694     1.8002     4.6914     1.0416     4.4557 
   C  15    2.0693     2.7087     4.4557     1.0417     4.6913     1.8001 
   C  16    1.8001     3.0693     4.6914     1.8002     4.4557     1.0416 
   H  17    3.3913     1.8711     0.6200     3.5670     2.6893     4.4240 
   H  18    2.3301     1.8711     3.5671     0.6200     4.4240     2.6893 
   H  19    2.8620     3.1811     2.6893     4.4240     0.6200     3.5670 
   H  20    1.4559     3.1811     4.4240     2.6893     3.5671     0.6200 
   H  21    4.0814     3.6893     2.3594     5.3015     1.4558     4.9658 
   H  22    2.6893     3.2061     4.9658     1.4559     5.3015     2.3593 
   H  23    2.3593     3.6892     5.3015     2.3594     4.9658     1.4558 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    5.3321     5.4329     0.0000 
   C  16    5.4329     5.3321     1.0416     0.0000 
   H  17    1.4560     2.3594     4.5620     4.9253     0.0000 
   H  18    4.5621     4.9254     1.4559     2.3594     3.5056     0.0000 
   H  19    2.3593     1.4559     4.9253     4.5619     3.3093     4.8209 
   H  20    4.9253     4.5620     2.3593     1.4558     4.8209     3.3093 
   H  21    1.4558     0.6200     6.0219     5.8761     2.8788     5.5440 
   H  22    5.8761     6.0219     0.6200     1.4558     5.0222     1.6657 
   H  23    6.0219     5.8761     1.4558     0.6200     5.5439     2.8788 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.5056     0.0000 
   H  21    1.6658     5.0223     0.0000 
   H  22    5.5439     2.8787     6.6166     0.0000 
   H  23    5.0222     1.6657     6.4035     1.6658     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835204840
   S   2   -0.0880224797
   O   3   -0.2865795174
   C   4    0.0373748255
   C   5    0.0359994523
   C   6    0.0236444103
   C   7    0.0235573278
   C   8    0.1953087380
   C   9   -0.0314840102
   C  10   -0.0498461427
   C  11   -0.0459186818
   C  12   -0.0472956289
   C  13    0.0417157734
   C  14   -0.0423000663
   C  15   -0.0610198060
   C  16   -0.0606706946
   H  17    0.0639460789
   H  18    0.0624942441
   H  19    0.0629249010
   H  20    0.0628815238
   H  21    0.0632404123
   H  22    0.0617780922
   H  23    0.0617917319


BOND ANGLES
   6    2    7  Car   S2  Car    120.001
   6    4    8  Car  Car  Car    119.998
   6    4    9  Car  Car  Car    120.886
   8    4    9  Car  Car  Car    119.116
   7    5    8  Car  Car  Car    120.001
   7    5   10  Car  Car  Car    120.886
   8    5   10  Car  Car  Car    119.113
   2    6    4   S2  Car  Car    119.998
   2    6   11   S2  Car  Car    119.120
   4    6   11  Car  Car  Car    120.882
   2    7    5   S2  Car  Car    120.001
   2    7   12   S2  Car  Car    119.118
   5    7   12  Car  Car  Car    120.882
   3    8    4   O2  Car  Car    119.998
   3    8    5   O2  Car  Car    120.001
   4    8    5  Car  Car  Car    120.001
   4    9   13  Car  Car  Car    119.554
   4    9   17  Car  Car   HC    120.221
  13    9   17  Car  Car   HC    120.225
   5   10   15  Car  Car  Car    119.554
   5   10   18  Car  Car   HC    120.230
  15   10   18  Car  Car   HC    120.216
   6   11   14  Car  Car  Car    119.563
   6   11   19  Car  Car   HC    120.216
  14   11   19  Car  Car   HC    120.221
   7   12   16  Car  Car  Car    119.563
   7   12   20  Car  Car   HC    120.226
  16   12   20  Car  Car   HC    120.211
   1   13    9   Cl  Car  Car    120.216
   1   13   14   Cl  Car  Car    120.224
   9   13   14  Car  Car  Car    119.560
  11   14   13  Car  Car  Car    119.555
  11   14   21  Car  Car   HC    120.220
  13   14   21  Car  Car   HC    120.225
  10   15   16  Car  Car  Car    119.560
  10   15   22  Car  Car   HC    120.215
  16   15   22  Car  Car   HC    120.225
  12   16   15  Car  Car  Car    119.555
  12   16   23  Car  Car   HC    120.220
  15   16   23  Car  Car   HC    120.225


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