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Products Information


ID: 1701407905
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1csnc1)O	
FORMULA: C3H3NO3S2
MASS: 165.1908
EXACT MASS: 164.9554350
INTERATOMIC DISTANCES

              S   1      C   2      N   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8258     0.0000 
   N   3    2.1305     1.3365     0.0000 
   C   4    1.4879     0.8262     1.3332     0.0000 
   S   5    2.1458     1.3393     0.8267     0.8250     0.0000 
   C   6    1.4529     0.8220     0.8277     1.3317     1.3379     0.0000 
   O   7    0.8228     1.1552     2.0959     1.9786     2.4117     1.2747 
   O   8    0.8228     1.1636     2.4424     1.3487     2.1614     1.9763 
   O   9    0.8198     1.6455     2.9341     2.2579     2.9584     2.2064 

              O   7      O   8      O   9
              ---------------------------------
   O   7    0.0000 
   O   8    1.6455     0.0000 
   O   9    1.1636     1.1718     0.0000 



ATOMIC CHARGES
   S   1    0.1429097656
   C   2    0.1638219061
   N   3   -0.2061237080
   C   4    0.0773501279
   S   5    0.0150326763
   C   6    0.1287658425
   O   7   -0.1396015655
   O   8   -0.1396015655
   O   9   -0.0425534794


BOND ANGLES
   2    1    7  Car  Sac   O2     88.967
   2    1    8  Car  Sac   O2     89.797
   2    1    9  Car  Sac   O3    179.178
   7    1    8   O2  Sac   O2    178.764
   7    1    9   O2  Sac   O3     90.210
   8    1    9   O2  Sac   O3     91.026
   1    2    4  Sac  Car  Car    128.501
   1    2    6  Sac  Car  Car    123.704
   4    2    6  Car  Car  Car    107.794
   5    3    6   S2  Nar  Car    107.936
   2    4    5  Car  Car   S2    108.412
   3    5    4  Nar   S2  Car    107.643
   2    6    3  Car  Car  Nar    108.215


TORSION ANGLES
   4    2    1    7    179.974
   4    2    1    8      0.026
   4    2    1    9    179.974
   6    2    1    7      0.026
   6    2    1    8    179.974
   6    2    1    9      0.026
   5    3    6    2      0.026
   5    4    2    1    179.974
   5    4    2    6      0.026
   3    5    4    2      0.026
   3    6    2    1    179.974
   3    6    2    4      0.026
   6    3    5    4      0.026