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2-(2,5-dimethoxyphenylthio)benzaldehyde
2-(2,5-dimethoxyphenylthio)benzaldehyde
ID: BP-11992
Supplier:BroadPharm

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SMILES:c1cc(cc(c1OC)Sc1ccccc1C=O)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    1.0392     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    1.5855     1.7980     1.5856     1.0375     0.5980     1.0375 
   C   8    2.0749     2.1599     1.7969     1.1969     1.0357     1.5840 
   C   9    2.1599     2.0749     1.5840     1.0357     1.1969     1.7969 
   C  10    2.7462     2.6118     2.0749     1.5840     1.7969     2.3969 
   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    2.6118     2.7462     2.3969     1.7969     1.5840     2.0749 
   O  14    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   O  15    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   C  16    1.1969     1.7969     2.1599     2.0749     1.5839     1.0356 
   C  17    2.0749     1.5839     1.0356     1.1969     1.7969     2.1599 
   C  18    2.7448     2.9945     2.7435     2.1572     1.7945     2.1588 
   O  19    3.1693     3.3345     2.9935     2.3935     2.1575     2.6101 

              S   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    0.5979     0.0000 
   C   9    1.0375     0.6000     0.0000 
   C  10    1.5855     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    1.1980     1.7959     2.1593     2.7455     2.9959     2.7455 
   O  15    2.0749     2.1593     1.7959     2.1593     2.7455     2.9959 
   C  16    1.7959     2.3938     2.7435     3.3345     3.5938     3.3345 
   C  17    2.1594     2.0749     1.5840     1.7969     2.3969     2.7462 
   C  18    1.1965     1.0345     1.5822     1.7943     1.5819     1.0340 
   O  19    1.5838     1.1966     1.5831     1.5826     1.1953     0.5953 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.1593     0.0000 
   O  15    2.7455     2.3958     0.0000 
   C  16    2.7435     0.5979     2.7441     0.0000 
   C  17    2.6118     2.7441     0.5979     3.1679     0.0000 
   C  18    0.5943     2.0754     3.1670     2.6108     3.1094     0.0000 
   O  19    0.5966     2.6109     3.3327     3.1687     3.1671     0.5980 

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



ATOMIC CHARGES
   C   1    0.0405289456
   C   2    0.0400452569
   C   3    0.1394334021
   C   4    0.0464050814
   C   5    0.0663832862
   C   6    0.1447968025
   S   7   -0.0836834875
   C   8    0.0327278421
   C   9    0.0065794943
   C  10    0.0005145552
   C  11    0.0001353103
   C  12    0.0037875721
   C  13    0.0481943251
   O  14   -0.4709215460
   O  15   -0.4714076342
   C  16    0.2524913203
   C  17    0.2524668993
   C  18    0.2346498454
   O  19   -0.2831272711


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   4    3   15  Car  Car   O3    120.001
   2    3    4  Car  Car  Car    119.999
   2    3   15  Car  Car   O3    120.001
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   S3    119.999
   6    5    7  Car  Car   S3    120.000
   1    6    5  Car  Car  Car    119.999
   5    6   14  Car  Car   O3    120.001
   1    6   14  Car  Car   O3    120.001
   5    7    8  Car   S3  Car    119.997
   7    8    9   S3  Car  Car    120.004
   7    8   13   S3  Car  Car    119.995
   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    119.953
   8   13   18  Car  Car   C2    120.049
   6   14   16  Car   O3   C3    120.004
   3   15   17  Car   O3   C3    120.004
  13   18   19  Car   C2   O2     60.049


TORSION ANGLES
  15    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
   4    5    6   14    179.974
   7    5    6    1    179.974
   7    5    6   14      0.026
   5    6    1    2      0.026
  14    6    1    2    179.974
   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
   5    6   14   16    179.974
   1    6   14   16      0.026
   4    3   15   17      0.026
   2    3   15   17    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3   15    179.974