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2-(2,5-dimethoxyphenylthio)-5-nitrobenzaldehyde
2-(2,5-dimethoxyphenylthio)-5-nitrobenzaldehyde
ID: BP-12000
Supplier:BroadPharm

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SMILES:c1cc(cc(c1OC)Sc1ccc(cc1C=O)[N+](=O)[O-])OC	
FORMULA: C15H13NO5S
MASS: 319.3324
EXACT MASS: 319.0514435
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    1.0375     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    2.0749     1.5840     1.0356     1.1969     1.7969     2.1599 
   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 
   N  20    3.7423     3.6444     3.1122     2.6101     2.7451     3.3363 
   O  21    3.6446     3.6439     3.1687     2.6094     2.6104     3.1703 
   O  22    3.3377     3.1716     2.6118     2.1601     2.3974     2.9974 

              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    1.1979     1.7958     2.1592     2.7454     2.9958     2.7454 
   O  15    2.0748     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     2.0749     1.5839     1.7969     2.3968     2.7461 
   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 
   N  20    2.3973     1.7995     1.5860     1.0374     0.5995     1.0401 
   O  21    2.1607     1.5864     1.5848     1.1963     0.5963     0.6005 
   O  22    2.1620     1.5883     1.2005     0.6005     0.6011     1.2011 

              C  13      O  14      O  15      C  16      C  17      C  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    2.6118     2.7441     0.5979     3.1679     0.0000 
   C  18    0.5943     2.0754     3.1670     2.6109     3.1094     0.0000 
   O  19    0.5966     2.6108     3.3326     3.1687     3.1670     0.5979 
   N  20    1.5878     3.5952     3.1687     4.1933     2.7444     2.0741 
   O  21    1.2005     3.3363     3.3333     3.9282     2.9932     1.5847 
   O  22    1.5885     3.3372     2.6113     3.9290     2.1604     2.1587 

              O  19      N  20      O  21      O  22
              --------------------------------------------
   O  19    0.0000 
   N  20    1.5848     0.0000 
   O  21    1.0385     0.5979     0.0000 
   O  22    1.7964     0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0405289456
   C   2    0.0400452569
   C   3    0.1394334021
   C   4    0.0464050814
   C   5    0.0663833050
   C   6    0.1447968025
   S   7   -0.0836783132
   C   8    0.0331298262
   C   9    0.0128849403
   C  10    0.0757829769
   C  11    0.2901930933
   C  12    0.0790511829
   C  13    0.0542964208
   O  14   -0.4709215460
   O  15   -0.4714076342
   C  16    0.2524913203
   C  17    0.2524668993
   C  18    0.2348530103
   O  19   -0.2831244922
   N  20    0.0809157965
   O  21    0.0414810612
   O  22   -0.5760073359


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Car    119.996
   2    3   15  Car  Car   O3    119.996
   4    3   15  Car  Car   O3    120.001
   2    3    4  Car  Car  Car    120.003
   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
   5    6   14  Car  Car   O3    120.001
   1    6   14  Car  Car   O3    119.996
   1    6    5  Car  Car  Car    120.003
   5    7    8  Car   S3  Car    120.009
   9    8   13  Car  Car  Car    120.001
   7    8    9   S3  Car  Car    119.996
   7    8   13   S3  Car  Car    120.004
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    120.001
  10   11   20  Car  Car  Ntr    119.739
  12   11   20  Car  Car  Ntr    120.261
  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
   6   14   16  Car   O3   C3    119.999
   3   15   17  Car   O3   C3    120.004
  13   18   19  Car   C2   O2     60.054
  11   20   21  Car  Ntr   O2     59.739
  11   20   22  Car  Ntr   O-     60.265
  21   20   22   O2  Ntr   O-    120.004


TORSION ANGLES
  13    8    9   10      0.026
   7    8    9   10    179.974
   8    9   10   11      0.026
   9   10   11   12      0.026
   9   10   11   20    179.974
  10   11   12   13      0.026
  20   11   12   13    179.974
  11   12   13    8      0.026
  11   12   13   18    179.974
  12   13    8    9      0.026
  12   13    8    7    179.974
  18   13    8    9    179.974
  18   13    8    7      0.026
  12   13   18   19      0.026
   8   13   18   19    179.974
   5    6   14   16    179.974
   1    6   14   16      0.026
   2    3   15   17    179.974
   4    3   15   17      0.026
  10   11   20   21    179.974
  10   11   20   22      0.026
  12   11   20   21      0.026
  12   11   20   22    179.974
   6    1    2    3      0.026
   1    2    3   15    179.974
   1    2    3    4      0.026
  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   14    179.974
   4    5    6    1      0.026
   7    5    6   14      0.026
   7    5    6    1    179.974
  14    6    1    2    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