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2-(4-methoxyphenylthio)benzaldehyde
2-(4-methoxyphenylthio)benzaldehyde
ID: BP-11997
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)Sc1ccccc1C=O)OC	
FORMULA: C14H12O2S
MASS: 244.3089
EXACT MASS: 244.0558006
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    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   S   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 
   C   9    2.1598     2.0748     1.5839     1.0356     1.1969     1.7968 
   C  10    2.7461     2.6117     2.0748     1.5839     1.7968     2.3968 
   C  11    3.1714     3.1141     2.6118     2.0749     2.1599     2.7462 
   C  12    3.1141     3.1714     2.7462     2.1599     2.0749     2.6118 
   C  13    2.6117     2.7461     2.3968     1.7968     1.5839     2.0748 
   O  14    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   C  15    1.1969     1.0356     1.5839     2.0748     2.1598     1.7968 
   C  16    2.7447     2.9944     2.7434     2.1571     1.7945     2.1588 
   O  17    3.1692     3.3344     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     1.2001     1.0393     0.6001     0.0000 
   C  12    1.5855     1.0393     1.2001     1.0393     0.6000     0.0000 
   C  13    1.0374     0.6000     1.0392     1.2000     1.0393     0.6001 
   O  14    2.3958     2.7440     2.6098     3.1122     3.6442     3.7415 
   C  15    2.7440     3.1677     3.1104     3.6424     4.1497     4.1929 
   C  16    1.1966     1.0345     1.5822     1.7942     1.5818     1.0340 
   O  17    1.5838     1.1966     1.5831     1.5826     1.1953     0.5953 

              C  13      O  14      C  15      C  16      O  17
              -------------------------------------------------------
   C  13    0.0000 
   O  14    3.3352     0.0000 
   C  15    3.7399     0.5979     0.0000 
   C  16    0.5942     3.5924     3.9261     0.0000 
   O  17    0.5966     3.9261     4.3172     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0374120344
   C   2    0.1387661337
   C   3    0.0374120344
   C   4    0.0095877178
   C   5    0.0296601680
   C   6    0.0095877178
   S   7   -0.0868290681
   C   8    0.0326318613
   C   9    0.0065782622
   C  10    0.0005145503
   C  11    0.0001353103
   C  12    0.0037875671
   C  13    0.0481930982
   O  14   -0.4714265301
   C  15    0.2524665733
   C  16    0.2346498404
   O  17   -0.2831272711


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car   O3    120.004
   3    2   14  Car  Car   O3    119.995
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   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    119.999
   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    120.003
  10   11   12  Car  Car  Car    119.996
  11   12   13  Car  Car  Car    119.996
   8   13   12  Car  Car  Car    120.003
  12   13   16  Car  Car   C2    119.938
   8   13   16  Car  Car   C2    120.059
   2   14   15  Car   O3   C3    119.992
  13   16   17  Car   C2   O2     60.062


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