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Products Information


ID: 1701407932
Supplier:Focus Synthesis LLC.

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SMILES:S(=O)(=O)(N1CCC1CN)c1cc(Br)ccc1.Cl	
FORMULA: C10H14BrClN2O2S
MASS: 341.6524
EXACT MASS: 339.9647884
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    0.8295     0.0000 
   C   3    0.8253     1.6548     0.0000 
   C   4    1.5394     0.8371     2.3251     0.0000 
   C   5    1.5312     0.8252     2.3143     1.1714     0.0000 
   O   6    0.8170     1.1611     1.1702     1.4341     1.9863     0.0000 
   O   7    0.8295     1.1642     1.1730     2.0013     1.4272     1.6464 
   C   8    1.4125     2.1726     0.8133     2.6507     2.9376     1.2378 
   C   9    2.0050     1.1755     2.8303     0.8313     0.8255     2.1606 
   C  10    2.1686     2.9660     1.4167     3.4755     3.6982     2.0609 
  Br  11    2.8420     3.5860     2.1698     3.9737     4.3647     2.5423 
  Cl  12    2.0124     2.4661     1.8338     3.3022     2.5609     2.7810 
   N  13    2.1547     1.9883     2.5809     2.6475     1.5269     2.9243 
   C  14    1.4171     2.1721     0.8157     2.9492     2.6404     1.9665 
   C  15    2.0042     1.5317     2.6498     2.0050     0.8336     2.6419 
   C  16    2.1682     2.9619     1.4154     3.7065     3.4609     2.5667 
   C  17    2.4507     3.2802     1.6254     3.9203     3.9077     2.5952 
   H  18    1.3113     1.9422     1.0129     2.7634     2.2833     2.0156 

              O   7      C   8      C   9      C  10     Br  11     Cl  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.9678     0.0000 
   C   9    2.1586     3.3071     0.0000 
   C  10    2.5692     0.8253     4.1176     0.0000 
  Br  11    3.3413     1.4295     4.6894     0.8230     0.0000 
  Cl  12    1.3047     2.5746     3.3648     2.8283     3.6496     0.0000 
   N  13    1.4184     3.3843     2.3103     3.9411     4.7351     1.6469 
   C  14    1.2359     1.4213     3.3041     1.6480     2.4710     1.1916 
   C  15    1.5252     3.3877     1.5291     4.0659     4.8055     2.2729 
   C  16    2.0544     1.6476     4.1112     1.4337     2.1867     1.6544 
   C  17    2.5913     1.4205     4.4557     0.8250     1.4337     2.4485 
   H  18    0.8568     1.7667     3.0066     2.1146     2.9350     0.8210 

              N  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    2.4084     0.0000 
   C  15    0.8255     2.7293     0.0000 
   C  16    3.1316     0.8210     3.5272     0.0000 
   C  17    3.8237     1.4160     4.1137     0.8210     0.0000 
   H  18    1.9149     0.4961     2.2782     1.2504     1.9090     0.0000 




ATOMIC CHARGES
   S   1    0.0633040976
   N   2   -0.1553392996
   C   3    0.1226867498
   C   4    0.0972916172
   C   5    0.0999888280
   O   6   -0.1527726348
   O   7   -0.1527726348
   C   8    0.0265995202
   C   9    0.0383780362
   C  10    0.0358971050
  Br  11   -0.0489577729
  Cl  12   -0.1453996612
   N  13   -0.1298487649
   C  14    0.0199397522
   C  15    0.1269534637
   C  16    0.0018751739
   C  17    0.0067767633
   H  18    0.1453996612


BOND ANGLES
   2    1    3   N3  So2  Car    179.421
   2    1    6   N3  So2   O2     89.692
   2    1    7   N3  So2   O2     89.137
   3    1    6  Car  So2   O2     90.887
   3    1    7  Car  So2   O2     90.285
   6    1    7   O2  So2   O2    178.829
   1    2    4  So2   N3   C3    134.945
   1    2    5  So2   N3   C3    135.451
   4    2    5   C3   N3   C3     89.604
   1    3    8  So2  Car  Car    119.084
   1    3   14  So2  Car  Car    119.426
   8    3   14  Car  Car  Car    121.490
   2    4    9   N3   C3   C3     89.590
   2    5    9   N3   C3   C3     90.820
   2    5   15   N3   C3   C3    134.842
   9    5   15   C3   C3   C3    134.338
   3    8   10  Car  Car  Car    119.667
   4    9    5   C3   C3   C3     89.986
   8   10   11  Car  Car   Br    120.283
   8   10   17  Car  Car  Car    118.805
  11   10   17   Br  Car  Car    120.912
   3   14   16  Car  Car  Car    119.711
   5   15   13   C3   C3   N3    133.931
  14   16   17  Car  Car  Car    119.166
  10   17   16  Car  Car  Car    121.162


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   4    2    1    7    179.974
   5    2    1    3      0.026
   5    2    1    6    179.974
   5    2    1    7      0.026
   8    3    1    2    179.974
   8    3    1    6      0.026
   8    3    1    7    179.974
  14    3    1    2      0.026
  14    3    1    6    179.974
  14    3    1    7      0.026
   9    4    2    1    179.974
   9    4    2    5      0.026
   9    5    2    1    179.974
   9    5    2    4      0.026
  15    5    2    1      0.026
  15    5    2    4    179.974
  10    8    3    1    179.974
  10    8    3   14      0.026
   4    9    5    2      0.026
   4    9    5   15    179.974
  11   10    8    3    179.974
  17   10    8    3      0.026
  16   14    3    1    179.974
  16   14    3    8      0.026
  13   15    5    2      0.026
  13   15    5    9    179.974
  17   16   14    3      0.026
  10   17   16   14      0.026
   5    9    4    2      0.026
  16   17   10    8      0.026
  16   17   10   11    179.974


CHIRAL ATOMS
  16   17   10   11    179.974