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2-(3,4-dimethoxyphenylthio)benzaldehyde
2-(3,4-dimethoxyphenylthio)benzaldehyde
ID: BP-11996
Supplier:BroadPharm

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SMILES:c1c(c(cc(c1)Sc1ccccc1C=O)OC)OC	
FORMULA: C15H14O3S
MASS: 274.3349
EXACT MASS: 274.0663653
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   S   7    1.5855     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    2.0749     2.1599     1.7968     1.1969     1.0356     1.5839 
   C   9    2.1599     2.0749     1.5839     1.0356     1.1969     1.7968 
   C  10    2.7462     2.6118     2.0748     1.5839     1.7968     2.3968 
   C  11    3.1714     3.1141     2.6117     2.0748     2.1598     2.7461 
   C  12    3.1141     3.1714     2.7461     2.1598     2.0748     2.6117 
   C  13    2.6118     2.7462     2.3968     1.7968     1.5839     2.0748 
   O  14    1.5855     1.0375     0.5979     1.0374     1.5855     1.7979 
   C  15    2.0749     1.5840     1.0356     1.1969     1.7969     2.1599 
   O  16    1.0375     0.5979     1.0375     1.5855     1.7980     1.5856 
   C  17    1.1969     1.0356     1.5840     2.0749     2.1599     1.7969 
   C  18    2.7449     2.9946     2.7435     2.1572     1.7945     2.1588 
   O  19    3.1693     3.3345     2.9934     2.3934     2.1574     2.6100 

              S   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    0.5979     0.0000 
   C   9    1.0374     0.6000     0.0000 
   C  10    1.5854     1.0392     0.6000     0.0000 
   C  11    1.7979     1.2000     1.0392     0.6000     0.0000 
   C  12    1.5854     1.0392     1.2000     1.0392     0.6000     0.0000 
   C  13    1.0374     0.6000     1.0392     1.2000     1.0392     0.6000 
   O  14    2.0748     2.1592     1.7958     2.1592     2.7454     2.9958 
   C  15    2.1593     2.0749     1.5839     1.7969     2.3968     2.7461 
   O  16    2.3959     2.7441     2.6099     3.1123     3.6442     3.7415 
   C  17    2.7441     3.1678     3.1105     3.6425     4.1497     4.1929 
   C  18    1.1966     1.0346     1.5823     1.7943     1.5819     1.0340 
   O  19    1.5838     1.1966     1.5831     1.5826     1.1953     0.5953 

              C  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.7454     0.0000 
   C  15    2.6118     0.5979     0.0000 
   O  16    3.3353     1.1980     1.7959     0.0000 
   C  17    3.7400     1.7959     2.3938     0.5979     0.0000 
   C  18    0.5943     3.1670     3.1094     3.5925     3.9262     0.0000 
   O  19    0.5966     3.3326     3.1670     3.9262     4.3173     0.5979 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0405593775
   C   2    0.1724174459
   C   3    0.1728830337
   C   4    0.0465133287
   C   5    0.0326807019
   C   6    0.0097939444
   S   7   -0.0867282764
   C   8    0.0326330765
   C   9    0.0065782672
   C  10    0.0005145503
   C  11    0.0001353103
   C  12    0.0037875671
   C  13    0.0481931031
   O  14   -0.4683545877
   C  15    0.2526209297
   O  16   -0.4683709581
   C  17    0.2526206166
   C  18    0.2346498404
   O  19   -0.2831272711


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2   16  Car  Car   O3    120.004
   3    2   16  Car  Car   O3    120.000
   1    2    3  Car  Car  Car    119.996
   4    3   14  Car  Car   O3    120.001
   2    3    4  Car  Car  Car    120.003
   2    3   14  Car  Car   O3    119.996
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   S3    119.996
   6    5    7  Car  Car   S3    120.004
   1    6    5  Car  Car  Car    120.003
   5    7    8  Car   S3  Car    120.009
   7    8    9   S3  Car  Car    119.996
   7    8   13   S3  Car  Car    120.004
   9    8   13  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
   8   13   12  Car  Car  Car    119.999
  12   13   18  Car  Car   C2    119.943
   8   13   18  Car  Car   C2    120.059
   3   14   15  Car   O3   C3    120.004
   2   16   17  Car   O3   C3    119.992
  13   18   19  Car   C2   O2     60.054


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