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2-(2,5-dimethoxyphenylthio)-6-methoxybenzaldehyde
2-(2,5-dimethoxyphenylthio)-6-methoxybenzaldehyde
ID: BP-11994
Supplier:BroadPharm

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SMILES:c1cc(cc(c1OC)Sc1cccc(c1C=O)OC)OC	
FORMULA: C16H16O4S
MASS: 304.3608
EXACT MASS: 304.0769300
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     1.7980     1.5855     1.0375     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    1.0375     1.5855     1.7979     1.5855     1.0374     0.5979 
   O  15    1.5855     1.0375     0.5979     1.0374     1.5855     1.7979 
   C  16    1.1969     1.7969     2.1599     2.0749     1.5840     1.0357 
   C  17    2.0748     1.5839     1.0356     1.1968     1.7968     2.1598 
   O  18    3.6442     3.7415     3.3352     2.7440     2.6098     3.1122 
   C  19    4.1497     4.1929     3.7399     3.1677     3.1104     3.6424 
   C  20    2.7449     2.9946     2.7435     2.1572     1.7945     2.1588 
   O  21    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    1.0375     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    1.1979     1.7958     2.1592     2.7454     2.9958     2.7454 
   O  15    2.0749     2.1592     1.7958     2.1592     2.7454     2.9958 
   C  16    1.7959     2.3938     2.7435     3.3345     3.5938     3.3345 
   C  17    2.1593     2.0748     1.5838     1.7968     2.3968     2.7460 
   O  18    2.0748     1.5854     1.7979     1.5855     1.0375     0.5979 
   C  19    2.6098     2.0748     2.1598     1.7968     1.1969     1.0356 
   C  20    1.1966     1.0346     1.5823     1.7943     1.5819     1.0340 
   O  21    1.5838     1.1966     1.5831     1.5826     1.1953     0.5953 

              C  13      O  14      O  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.1592     0.0000 
   O  15    2.7454     2.3958     0.0000 
   C  16    2.7435     0.5980     2.7441     0.0000 
   C  17    2.6117     2.7440     0.5979     3.1678     0.0000 
   O  18    1.0374     3.1693     3.5937     3.7395     3.3352     0.0000 
   C  19    1.5839     3.7394     3.9269     4.3171     3.5936     0.5979 
   C  20    0.5943     2.0754     3.1670     2.6109     3.1094     1.1955 
   O  21    0.5966     2.6108     3.3326     3.1687     3.1669     0.5976 

              C  19      C  20      O  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.7935     0.0000 
   O  21    1.1955     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0405289456
   C   2    0.0400452569
   C   3    0.1394334021
   C   4    0.0464050861
   C   5    0.0663844475
   C   6    0.1447968073
   S   7   -0.0835830568
   C   8    0.0356727108
   C   9    0.0067805273
   C  10    0.0036269071
   C  11    0.0370390069
   C  12    0.1423238534
   C  13    0.0820924325
   O  14   -0.4709215460
   O  15   -0.4714076342
   C  16    0.2524913203
   C  17    0.2524668993
   O  18   -0.4713056955
   C  19    0.2524688601
   C  20    0.2376800787
   O  21   -0.2830186093


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Car    119.996
   4    3   15  Car  Car   O3    120.001
   2    3    4  Car  Car  Car    120.003
   2    3   15  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    120.004
   6    5    7  Car  Car   S3    119.995
   1    6    5  Car  Car  Car    120.003
   5    6   14  Car  Car   O3    120.001
   1    6   14  Car  Car   O3    119.996
   5    7    8  Car   S3  Car    119.992
   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
  11   12   18  Car  Car   O3    120.004
  13   12   18  Car  Car   O3    119.995
   8   13   12  Car  Car  Car    119.999
  12   13   20  Car  Car   C2    119.943
   8   13   20  Car  Car   C2    120.059
   6   14   16  Car   O3   C3    119.999
   3   15   17  Car   O3   C3    119.996
  12   18   19  Car   O3   C3    119.992
  13   20   21  Car   C2   O2     60.054


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
  10   11   12   18    179.974
  11   12   13    8      0.026
  11   12   13   20    179.974
  18   12   13    8    179.974
  18   12   13   20      0.026
  12   13    8    7    179.974
  12   13    8    9      0.026
  20   13    8    7      0.026
  20   13    8    9    179.974
  12   13   20   21      0.026
   8   13   20   21    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
  11   12   18   19      0.026
  13   12   18   19    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3   15    179.974