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Products Information


ID: 1701407908
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1csnc1)N	
FORMULA: C3H4N2O2S2
MASS: 164.2061
EXACT MASS: 163.9714194
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     1.3366     0.0000 
   C   4    1.4881     0.8262     1.3334     0.0000 
   S   5    2.1460     1.3394     0.8269     0.8250     0.0000 
   C   6    1.4530     0.8222     0.8277     1.3319     1.3381     0.0000 
   O   7    0.8228     1.1554     2.0961     1.9789     2.4121     1.2749 
   O   8    0.8229     1.1636     2.4425     1.3489     2.1615     1.9765 
   N   9    0.8199     1.6456     2.9344     2.2582     2.9587     2.2067 

              O   7      O   8      N   9
              ---------------------------------
   O   7    0.0000 
   O   8    1.6456     0.0000 
   N   9    1.1636     1.1720     0.0000 



ATOMIC CHARGES
   S   1    0.0955610405
   C   2    0.1526172594
   N   3   -0.2061568753
   C   4    0.0763724108
   S   5    0.0149998299
   C   6    0.1277891475
   O   7   -0.1502296941
   O   8   -0.1502296941
   N   9    0.0392765755


BOND ANGLES
   2    1    7  Car  So2   O2     88.987
   2    1    8  Car  So2   O2     89.787
   2    1    9  Car  So2   N3    179.188
   7    1    8   O2  So2   O2    178.774
   7    1    9   O2  So2   N3     90.200
   8    1    9   O2  So2   N3     91.026
   1    2    4  So2  Car  Car    128.519
   1    2    6  So2  Car  Car    123.691
   4    2    6  Car  Car  Car    107.791
   5    3    6   S2  Nar  Car    107.940
   2    4    5  Car  Car   S2    108.420
   3    5    4  Nar   S2  Car    107.638
   2    6    3  Car  Car  Nar    108.211


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