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Vat Voilet 3
Vat Voilet 3 ID: API-45615
CAS:2379-75-1
Supplier:APIchem

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SMILES:Clc1c(c2c(S/C(=C/3\Sc4c(C3=O)c(c(Cl)cc4C)C)/C2=O)c(c1)C)C	ChemMol.com
FORMULA: C20H14Cl2O2S2
MASS: 421.3600
EXACT MASS: 419.9812270
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      S   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    9.2558     0.0000 
   S   3    3.9773     5.9898     0.0000 
   S   4    5.9898     3.9773     2.1672     0.0000 
   O   5    3.9283     5.4533     2.5787     3.1622     0.0000 
   O   6    5.4533     3.9283     3.1622     2.5787     1.5458     0.0000 
   C   7    2.6458     6.6764     1.6117     3.3757     1.7763     3.0709 
   C   8    6.6764     2.6458     3.3757     1.6117     3.0709     1.7763 
   C   9    5.2245     4.2473     1.7763     0.9940     2.1682     1.7763 
   C  10    4.2473     5.2245     0.9940     1.7763     1.7763     2.1682 
   C  11    3.0000     6.8246     0.9941     3.1283     2.5818     3.5974 
   C  12    6.8246     3.0000     3.1283     0.9941     3.5974     2.5818 
   C  13    3.5497     5.7148     1.6094     2.6994     1.0000     2.0857 
   C  14    5.7148     3.5497     2.6994     1.6094     2.0857     1.0000 
   C  15    1.7320     7.5238     2.5576     4.3696     2.2533     3.7457 
   C  16    7.5238     1.7320     4.3696     2.5576     3.7457     2.2533 
   C  17    2.6457     7.7851     1.8228     3.9843     3.4783     4.5882 
   C  18    7.7851     2.6457     3.9843     1.8228     4.5882     3.4783 
   C  19    1.0000     8.4047     2.9792     5.0181     3.2419     4.7053 
   C  20    8.4047     1.0000     5.0181     2.9792     4.7053     3.2419 
   C  21    1.7320     8.5228     2.6956     4.8551     3.7443     5.0646 
   C  22    8.5228     1.7320     4.8551     2.6956     5.0646     3.7443 
   C  23    2.0000     7.5900     3.3393     4.8685     2.1371     3.6770 
   C  24    7.5900     2.0000     4.8685     3.3393     3.6770     2.1371 
   C  25    3.4641     8.0998     2.1710     4.1551     4.3138     5.2499 
   C  26    8.0998     3.4641     4.1551     2.1710     5.2499     4.3138 
   H  27    1.8397     9.1084     3.2152     5.3824     4.3603     5.6835 
   H  28    9.1084     1.8397     5.3824     3.2152     5.6835     4.3603 
   H  29    8.2050     1.4955     5.3872     3.7125     4.2958     2.7539 
   H  30    7.6962     2.3715     5.2502     3.8747     3.7693     2.2924 
   H  31    6.9758     2.5558     4.3764     3.0476     3.0586     1.5228 
   H  32    2.5558     6.9758     3.0476     4.3764     1.5228     3.0586 
   H  33    2.3715     7.6962     3.8747     5.2502     2.2924     3.7693 
   H  34    1.4955     8.2050     3.7125     5.3872     2.7539     4.2958 
   H  35    3.1995     8.6788     2.7101     4.7523     4.6503     5.7005 
   H  36    4.0130     8.3494     2.5651     4.3740     4.8631     5.7099 
   H  37    3.8121     7.5274     1.6883     3.5658     4.0448     4.8370 
   H  38    7.5274     3.8121     3.5658     1.6883     4.8370     4.0448 
   H  39    8.3494     4.0130     4.3740     2.5651     5.7099     4.8631 
   H  40    8.6788     3.1995     4.7523     2.7101     5.7005     4.6503 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.0596     0.0000 
   C   9    2.5787     1.6094     0.0000 
   C  10    1.6094     2.5787     1.0000     0.0000 
   C  11    1.0000     4.1810     2.5787     1.6094     0.0000 
   C  12    4.1810     1.0000     1.6094     2.5787     4.0596     0.0000 
   C  13    0.9941     3.1283     1.7763     0.9940     1.6117     3.3757 
   C  14    3.1283     0.9941     0.9940     1.7763     3.3757     1.6117 
   C  15    1.0001     4.9510     3.5401     2.5962     1.7321     5.1490 
   C  16    4.9510     1.0001     2.5962     3.5401     5.1490     1.7321 
   C  17    1.7321     5.1490     3.5401     2.5962     1.0001     4.9510 
   C  18    5.1490     1.7321     2.5962     3.5401     4.9510     1.0001 
   C  19    1.7321     5.7917     4.2911     3.3000     2.0000     5.8774 
   C  20    5.7917     1.7321     3.3000     4.2911     5.8774     2.0000 
   C  21    2.0000     5.8774     4.2911     3.3000     1.7321     5.7917 
   C  22    5.8774     2.0000     3.3000     4.2911     5.7917     1.7321 
   C  23    1.7321     5.1490     3.9411     3.1210     2.6458     5.5238 
   C  24    5.1490     1.7321     3.1210     3.9411     5.5238     2.6458 
   C  25    2.6458     5.5238     3.9411     3.1210     1.7321     5.1490 
   C  26    5.5238     2.6458     3.1210     3.9411     5.1490     1.7321 
   H  27    2.6200     6.4628     4.8667     3.8842     2.2901     6.3362 
   H  28    6.4628     2.6200     3.8842     4.8667     6.3362     2.2901 
   H  29    5.7450     2.1115     3.6188     4.4864     6.0832     2.9083 
   H  30    5.3625     2.2901     3.5503     4.2891     5.8307     3.2380 
   H  31    4.5595     1.5201     2.6747     3.4213     4.9789     2.5121 
   H  32    1.5201     4.5595     3.4213     2.6747     2.5121     4.9789 
   H  33    2.2901     5.3625     4.2891     3.5503     3.2380     5.8307 
   H  34    2.1115     5.7450     4.4864     3.6188     2.9083     6.0832 
   H  35    2.9083     6.0832     4.4864     3.6188     2.1115     5.7450 
   H  36    3.2380     5.8307     4.2891     3.5503     2.2901     5.3625 
   H  37    2.5121     4.9789     3.4213     2.6747     1.5201     4.5595 
   H  38    4.9789     2.5121     2.6747     3.4213     4.5595     1.5201 
   H  39    5.8307     3.2380     3.5503     4.2891     5.3625     2.2901 
   H  40    6.0832     2.9083     3.6188     4.4864     5.7450     2.1115 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1672     0.0000 
   C  15    1.8228     3.9843     0.0000 
   C  16    3.9843     1.8228     5.7918     0.0000 
   C  17    2.5576     4.3696     2.0000     6.1274     0.0000 
   C  18    4.3696     2.5576     6.1274     2.0000     5.7918     0.0000 
   C  19    2.6956     4.8551     1.0000     6.6765     1.7320     6.8247 
   C  20    4.8551     2.6956     6.6765     1.0000     6.8247     1.7320 
   C  21    2.9792     5.0181     1.7320     6.8247     1.0000     6.6765 
   C  22    5.0181     2.9792     6.8247     1.7320     6.6765     1.0000 
   C  23    2.1710     4.1551     1.0000     5.8775     3.0000     6.5226 
   C  24    4.1551     2.1710     5.8775     1.0000     6.5226     3.0000 
   C  25    3.3393     4.8685     3.0000     6.5226     1.0000     5.8775 
   C  26    4.8685     3.3393     6.5226     3.0000     5.8775     1.0000 
   H  27    3.5979     5.6194     2.2900     7.4189     1.4157     7.1972 
   H  28    5.6194     3.5979     7.4189     2.2900     7.1972     1.4157 
   H  29    4.7523     2.7101     6.4893     1.1766     7.0789     3.0634 
   H  30    4.3740     2.5651     6.0141     1.6200     6.8300     3.6200 
   H  31    3.5658     1.6883     5.2676     1.1766     5.9789     3.0634 
   H  32    1.6883     3.5658     1.1766     5.2676     3.0634     5.9789 
   H  33    2.5651     4.3740     1.6200     6.0141     3.6200     6.8300 
   H  34    2.7101     4.7523     1.1766     6.4893     3.0634     7.0789 
   H  35    3.7125     5.3872     3.0634     7.0789     1.1766     6.4893 
   H  36    3.8747     5.2502     3.6200     6.8300     1.6200     6.0141 
   H  37    3.0476     4.3764     3.0634     5.9789     1.1766     5.2676 
   H  38    4.3764     3.0476     5.9789     3.0634     5.2676     1.1766 
   H  39    5.2502     3.8747     6.8300     3.6200     6.0141     1.6200 
   H  40    5.3872     3.7125     7.0789     3.0634     6.4893     1.1766 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.5238     0.0000 
   C  21    1.0000     7.5900     0.0000 
   C  22    7.5900     1.0000     7.5238     0.0000 
   C  23    1.7320     6.8247     2.6457     7.1117     0.0000 
   C  24    6.8247     1.7320     7.1117     2.6457     5.7918     0.0000 
   C  25    2.6457     7.1117     1.7320     6.8247     4.0000     7.0388 
   C  26    7.1117     2.6457     6.8247     1.7320     7.0388     4.0000 
   H  27    1.4158     8.1665     0.6200     8.0667     3.1407     7.7240 
   H  28    8.1665     1.4158     8.0667     0.6200     7.7240     3.1407 
   H  29    7.4308     1.5200     7.6952     2.5121     6.4118     0.6200 
   H  30    6.9872     2.2901     7.3526     3.2380     5.8249     0.6200 
   H  31    6.2213     2.1114     6.5349     2.9083     5.1718     0.6200 
   H  32    2.1114     6.2213     2.9083     6.5349     0.6200     5.1718 
   H  33    2.2901     6.9872     3.2380     7.3526     0.6200     5.8249 
   H  34    1.5200     7.4308     2.5121     7.6952     0.6200     6.4118 
   H  35    2.5121     7.6952     1.5200     7.4308     4.0478     7.5572 
   H  36    3.2380     7.3526     2.2901     6.9872     4.6200     7.4087 
   H  37    2.9083     6.5349     2.1114     6.2213     4.0478     6.5382 
   H  38    6.5349     2.9083     6.2213     2.1114     6.5382     4.0478 
   H  39    7.3526     3.2380     6.9872     2.2901     7.4087     4.6200 
   H  40    7.6952     2.5121     7.4308     1.5200     7.5572     4.0478 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.7918     0.0000 
   H  27    1.8396     7.2924     0.0000 
   H  28    7.2924     1.8396     8.5976     0.0000 
   H  29    7.5572     4.0478     8.3046     2.9170     0.0000 
   H  30    7.4087     4.6200     7.9705     3.7058     0.8768     0.0000 
   H  31    6.5382     4.0478     7.1500     3.4624     1.2400     0.8768 
   H  32    4.0478     6.5382     3.4624     7.1500     5.7918     5.2088 
   H  33    4.6200     7.4087     3.7058     7.9705     6.4417     5.7918 
   H  34    4.0478     7.5572     2.9170     8.3046     7.0318     6.4417 
   H  35    0.6200     6.4118     1.4244     7.9048     8.0899     7.9029 
   H  36    0.6200     5.8249     2.2900     7.4189     7.9029     7.8104 
   H  37    0.6200     5.1718     2.3470     6.6815     7.0388     6.9348 
   H  38    5.1718     0.6200     6.6815     2.3470     4.1878     4.6614 
   H  39    5.8249     0.6200     7.4189     2.2900     4.6614     5.2400 
   H  40    6.4118     0.6200     7.9048     1.4244     4.0000     4.6614 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.5518     0.0000 
   H  33    5.2088     0.8768     0.0000 
   H  34    5.7918     1.2400     0.8768     0.0000 
   H  35    7.0388     4.1878     4.6614     4.0000     0.0000 
   H  36    6.9348     4.6614     5.2400     4.6614     0.8768     0.0000 
   H  37    6.0596     4.0000     4.6614     4.1878     1.2400     0.8768 
   H  38    4.0000     6.0596     6.9348     7.0388     5.7918     5.2088 
   H  39    4.6614     6.9348     7.8104     7.9029     6.4417     5.7918 
   H  40    4.1878     7.0388     7.9029     8.0899     7.0318     6.4417 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    4.5518     0.0000 
   H  39    5.2088     0.8768     0.0000 
   H  40    5.7918     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0832397268
  Cl   2   -0.0832397268
   S   3   -0.0833996720
   S   4   -0.0833996720
   O   5   -0.2860129516
   O   6   -0.2860129516
   C   7    0.0410647240
   C   8    0.0410647240
   C   9    0.0774107632
   C  10    0.0774107632
   C  11    0.0269477736
   C  12    0.0269477736
   C  13    0.2022392008
   C  14    0.2022392008
   C  15   -0.0202318509
   C  16   -0.0202318509
   C  17   -0.0346377784
   C  18   -0.0346377784
   C  19    0.0448648525
   C  20    0.0448648525
   C  21   -0.0391238496
   C  22   -0.0391238496
   C  23   -0.0376136677
   C  24   -0.0376136677
   C  25   -0.0385928090
   C  26   -0.0385928090
   H  27    0.0635120602
   H  28    0.0635120602
   H  29    0.0278167802
   H  30    0.0278167802
   H  31    0.0278167802
   H  32    0.0278167802
   H  33    0.0278167802
   H  34    0.0278167802
   H  35    0.0277875303
   H  36    0.0277875303
   H  37    0.0277875303
   H  38    0.0277875303
   H  39    0.0277875303
   H  40    0.0277875303


BOND ANGLES
  10    3   11   C2   S3  Car    108.101
   9    4   12   C2   S3  Car    108.101
  11    7   13  Car  Car   C2    107.850
  11    7   15  Car  Car  Car    119.998
  13    7   15   C2  Car  Car    132.152
  12    8   14  Car  Car   C2    107.850
  12    8   16  Car  Car  Car    119.998
  14    8   16   C2  Car  Car    132.152
   4    9   10   S3   C2   C2    125.951
   4    9   14   S3   C2   C2    108.098
  10    9   14   C2   C2   C2    125.951
   3   10    9   S3   C2   C2    125.951
   3   10   13   S3   C2   C2    108.098
   9   10   13   C2   C2   C2    125.951
   3   11    7   S3  Car  Car    107.850
   3   11   17   S3  Car  Car    132.152
   7   11   17  Car  Car  Car    119.998
   4   12    8   S3  Car  Car    107.850
   4   12   18   S3  Car  Car    132.152
   8   12   18  Car  Car  Car    119.998
   5   13    7   O2   C2  Car    125.951
   5   13   10   O2   C2   C2    125.947
   7   13   10  Car   C2   C2    108.101
   6   14    8   O2   C2  Car    125.951
   6   14    9   O2   C2   C2    125.947
   8   14    9  Car   C2   C2    108.101
   7   15   19  Car  Car  Car    120.001
   7   15   23  Car  Car   C3    119.998
  19   15   23  Car  Car   C3    120.001
   8   16   20  Car  Car  Car    120.001
   8   16   24  Car  Car   C3    119.998
  20   16   24  Car  Car   C3    120.001
  11   17   21  Car  Car  Car    120.001
  11   17   25  Car  Car   C3    119.998
  21   17   25  Car  Car   C3    120.001
  12   18   22  Car  Car  Car    120.001
  12   18   26  Car  Car   C3    119.998
  22   18   26  Car  Car   C3    120.001
   1   19   15   Cl  Car  Car    119.999
   1   19   21   Cl  Car  Car    120.001
  15   19   21  Car  Car  Car    120.001
   2   20   16   Cl  Car  Car    119.999
   2   20   22   Cl  Car  Car    120.001
  16   20   22  Car  Car  Car    120.001
  17   21   19  Car  Car  Car    120.001
  17   21   27  Car  Car   HC    119.998
  19   21   27  Car  Car   HC    120.002
  18   22   20  Car  Car  Car    120.001
  18   22   28  Car  Car   HC    119.998
  20   22   28  Car  Car   HC    120.002
  15   23   32  Car   C3   HC     90.000
  15   23   33  Car   C3   HC    179.974
  15   23   34  Car   C3   HC     90.000
  32   23   33   HC   C3   HC     90.000
  32   23   34   HC   C3   HC    179.974
  33   23   34   HC   C3   HC     90.000
  16   24   29  Car   C3   HC     90.000
  16   24   30  Car   C3   HC    179.974
  16   24   31  Car   C3   HC     90.000
  29   24   30   HC   C3   HC     90.000
  29   24   31   HC   C3   HC    179.974
  30   24   31   HC   C3   HC     90.000
  17   25   35  Car   C3   HC     90.000
  17   25   36  Car   C3   HC    179.974
  17   25   37  Car   C3   HC     90.000
  35   25   36   HC   C3   HC     90.000
  35   25   37   HC   C3   HC    179.974
  36   25   37   HC   C3   HC     90.000
  18   26   38  Car   C3   HC     90.000
  18   26   39  Car   C3   HC    179.974
  18   26   40  Car   C3   HC     90.000
  38   26   39   HC   C3   HC     90.000
  38   26   40   HC   C3   HC    179.974
  39   26   40   HC   C3   HC     90.000


TORSION ANGLES
  11    3   10    9    179.974
  11    3   10   13      0.026
  10    3   11    7      0.026
  10    3   11   17    179.974
  12    4    9   10    179.974
  12    4    9   14      0.026
   9    4   12    8      0.026
   9    4   12   18    179.974
  13    7   11    3      0.026
  13    7   11   17    179.974
  15    7   11    3    179.974
  15    7   11   17      0.026
  11    7   13    5    179.974
  11    7   13   10      0.026
  15    7   13    5      0.026
  15    7   13   10    179.974
  11    7   15   19      0.026
  11    7   15   23    179.974
  13    7   15   19    179.974
  13    7   15   23      0.026
  14    8   12    4      0.026
  14    8   12   18    179.974
  16    8   12    4    179.974
  16    8   12   18      0.026
  12    8   14    6    179.974
  12    8   14    9      0.026
  16    8   14    6      0.026
  16    8   14    9    179.974
  12    8   16   20      0.026
  12    8   16   24    179.974
  14    8   16   20    179.974
  14    8   16   24      0.026
   4    9   10    3      0.026
   4    9   10   13    179.974
  14    9   10    3    179.974
  14    9   10   13      0.026
   4    9   14    6    179.974
   4    9   14    8      0.026
  10    9   14    6      0.026
  10    9   14    8    179.974
   3   10   13    5    179.974
   3   10   13    7      0.026
   9   10   13    5      0.026
   9   10   13    7    179.974
   3   11   17   21    179.974
   3   11   17   25      0.026
   7   11   17   21      0.026
   7   11   17   25    179.974
   4   12   18   22    179.974
   4   12   18   26      0.026
   8   12   18   22      0.026
   8   12   18   26    179.974
   7   15   19    1    179.974
   7   15   19   21      0.026
  23   15   19    1      0.026
  23   15   19   21    179.974
   7   15   23   32      0.026
   7   15   23   33    180.000
   7   15   23   34    179.974
  19   15   23   32    179.974
  19   15   23   33    180.000
  19   15   23   34      0.026
   8   16   20    2    179.974
   8   16   20   22      0.026
  24   16   20    2      0.026
  24   16   20   22    179.974
   8   16   24   29    179.974
   8   16   24   30    180.000
   8   16   24   31      0.026
  20   16   24   29      0.026
  20   16   24   30    180.000
  20   16   24   31    179.974
  11   17   21   19      0.026
  11   17   21   27    179.974
  25   17   21   19    179.974
  25   17   21   27      0.026
  11   17   25   35    179.974
  11   17   25   36    180.000
  11   17   25   37      0.026
  21   17   25   35      0.026
  21   17   25   36    180.000
  21   17   25   37    179.974
  12   18   22   20      0.026
  12   18   22   28    179.974
  26   18   22   20    179.974
  26   18   22   28      0.026
  12   18   26   38      0.026
  12   18   26   39    180.000
  12   18   26   40    179.974
  22   18   26   38    179.974
  22   18   26   39    180.000
  22   18   26   40      0.026
   1   19   21   17    179.974
   1   19   21   27      0.026
  15   19   21   17      0.026
  15   19   21   27    179.974
   2   20   22   18    179.974
   2   20   22   28      0.026
  16   20   22   18      0.026
  16   20   22   28    179.974