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Products Information


ID: 1701407907
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(c1c(snc1)C)N	
FORMULA: C4H6N2O2S2
MASS: 178.2326
EXACT MASS: 177.9870694
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      S   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8328     0.0000 
   C   3    1.4927     0.8250     0.0000 
   N   4    2.1419     1.3410     1.3371     0.0000 
   S   5    2.1539     1.3401     0.8288     0.8247     0.0000 
   C   6    1.4552     0.8213     1.3350     0.8389     1.3435     0.0000 
   O   7    0.8300     1.1696     1.9916     2.1144     2.4269     1.2819 
   O   8    0.8240     1.1695     1.3543     2.4532     2.1706     1.9803 
   N   9    0.8212     1.6540     2.2627     2.9480     2.9674     2.2114 
   C  10    1.8394     1.4777     0.8266     2.1349     1.4670     2.1383 

              O   7      O   8      N   9      C  10
              --------------------------------------------
   O   7    0.0000 
   O   8    1.6540     0.0000 
   N   9    1.1695     1.1696     0.0000 
   C  10    2.5403     1.2932     2.4376     0.0000 



ATOMIC CHARGES
   S   1    0.0952351090
   C   2    0.1480623355
   C   3    0.0457564284
   N   4   -0.2064880544
   S   5    0.0100535065
   C   6    0.1274313918
   O   7   -0.1502398264
   O   8   -0.1502398264
   N   9    0.0392662944
   C  10    0.0411626416


BOND ANGLES
   2    1    7  Car  So2   O2     89.395
   2    1    8  Car  So2   O2     89.796
   2    1    9  Car  So2   N3    179.584
   7    1    8   O2  So2   O2    179.192
   7    1    9   O2  So2   N3     90.188
   8    1    9   O2  So2   N3     90.620
   1    2    3  So2  Car  Car    128.421
   1    2    6  So2  Car  Car    123.209
   3    2    6  Car  Car  Car    108.370
   2    3    5  Car  Car   S2    108.255
   2    3   10  Car  Car   C3    126.945
   5    3   10   S2  Car   C3    124.800
   5    4    6   S2  Nar  Car    107.715
   3    5    4  Car   S2  Nar    107.919
   2    6    4  Car  Car  Nar    107.742


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