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Products Information


ID: 1701407903
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1c(nsc1)C)O	
FORMULA: C4H5NO3S2
MASS: 179.2174
EXACT MASS: 178.9710850
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      S   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8239     0.0000 
   C   3    1.4467     0.8250     0.0000 
   N   4    2.1263     1.3371     0.8293     0.0000 
   S   5    2.1476     1.3403     1.3386     0.8221     0.0000 
   C   6    1.4857     0.8202     1.3314     1.3334     0.8323     0.0000 
   O   7    0.8209     1.1609     1.2724     2.0953     2.4142     1.9787 
   O   8    0.8122     1.1401     1.9548     2.4223     2.1503     1.3316 
   O   9    0.8091     1.6329     2.1920     2.9205     2.9491     2.2432 
   C  10    1.8339     1.5149     0.8285     1.4314     2.1188     2.1498 

              O   7      O   8      O   9      C  10
              --------------------------------------------
   O   7    0.0000 
   O   8    1.6329     0.0000 
   O   9    1.1567     1.1609     0.0000 
   C  10    1.2547     2.5304     2.3963     0.0000 



ATOMIC CHARGES
   S   1    0.1425426653
   C   2    0.1582094738
   C   3    0.0872671578
   N   4   -0.2120481109
   S   5    0.0145992038
   C   6    0.0769484283
   O   7   -0.1396124815
   O   8   -0.1396124815
   O   9   -0.0425644054
   C  10    0.0542705503


BOND ANGLES
   2    1    7  Car  Sac   O2     89.791
   2    1    8  Car  Sac   O2     88.345
   2    1    9  Car  Sac   O3    179.802
   7    1    8   O2  Sac   O2    178.136
   7    1    9   O2  Sac   O3     90.407
   8    1    9   O2  Sac   O3     91.457
   1    2    3  Sac  Car  Car    122.658
   1    2    6  Sac  Car  Car    129.291
   3    2    6  Car  Car  Car    108.051
   2    3    4  Car  Car  Nar    107.846
   2    3   10  Car  Car   C3    132.749
   4    3   10  Nar  Car   C3    119.404
   3    4    5  Car  Nar   S2    108.302
   4    5    6  Nar   S2  Car    107.401
   2    6    5  Car  Car   S2    108.400


TORSION ANGLES
   3    2    1    7      0.026
   3    2    1    8    179.974
   3    2    1    9    179.974
   6    2    1    7    179.974
   6    2    1    8      0.026
   6    2    1    9      0.026
   4    3    2    1    179.974
   4    3    2    6      0.026
  10    3    2    1      0.026
  10    3    2    6    179.974
   5    4    3    2      0.026
   5    4    3   10    179.974
   4    5    6    2      0.026
   5    6    2    1    179.974
   5    6    2    3      0.026
   3    4    5    6      0.026