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2-(2-(methylsulfonyl)ethyl)piperidine
2-(2-(methylsulfonyl)ethyl)piperidine
ID: BP-11664
Supplier:BroadPharm

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SMILES:S(=O)(=O)(CCC1NCCCC1)C	
FORMULA: C8H17NO2S
MASS: 191.2911
EXACT MASS: 191.0979998
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    0.6010     0.0000 
   O   3    0.6010     1.1608     0.0000 
   N   4    2.1090     2.1588     1.9153     0.0000 
   C   5    0.6010     0.7313     0.7313     1.5253     0.0000 
   C   6    1.1096     1.3285     0.8831     1.0400     0.6000     0.0000 
   C   7    1.5488     1.5561     1.4609     0.6034     0.9509     0.5993 
   C   8    0.7426     1.1292     1.0042     2.8163     1.3396     1.7859 
   C   9    2.5869     2.5286     2.4697     0.5993     1.9868     1.5867 
   C  10    1.6179     1.3947     1.7454     1.0401     1.0581     1.0390 
   C  11    2.6270     2.4300     2.6470     1.0401     2.0388     1.7991 
   C  12    2.2059     1.9191     2.3413     1.2021     1.6567     1.5873 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.2775     0.0000 
   C   9    1.0400     3.3175     0.0000 
   C  10    0.5981     2.3553     1.1986     0.0000 
   C  11    1.1997     3.3694     0.6010     1.0370     0.0000 
   C  12    1.0389     2.9370     1.0400     0.5993     0.5993     0.0000 




ATOMIC CHARGES
   S   1   -0.0081943559
   O   2   -0.1729255759
   O   3   -0.1729255759
   N   4   -0.2194085920
   C   5    0.1523225194
   C   6    0.0426767238
   C   7    0.0745279832
   C   8    0.1760398188
   C   9    0.0886448480
   C  10    0.0174842446
   C  11    0.0188506183
   C  12    0.0029073435


BOND ANGLES
   2    1    3   O2  So2   O2    149.887
   2    1    5   O2  So2   C3     74.944
   2    1    8   O2  So2   C3    113.958
   3    1    5   O2  So2   C3     74.944
   3    1    8   O2  So2   C3     96.155
   5    1    8   C3  So2   C3    171.098
   7    4    9   C3   N3   C3    119.695
   1    5    6  So2   C3   C3    135.000
   5    6    7   C3   C3   C3    104.899
   4    7    6   N3   C3   C3    119.695
   4    7   10   N3   C3   C3    119.919
   6    7   10   C3   C3   C3    120.386
   4    9   11   N3   C3   C3    120.101
   7   10   12   C3   C3   C3    120.374
   9   11   12   C3   C3   C3    120.090
  10   12   11   C3   C3   C3    119.821


TORSION ANGLES
   9    4    7    6    179.974
   9    4    7   10      0.026
   6    5    1    2    179.974
   6    5    1    3      0.026
   6    5    1    8      0.026
   7    6    5    1    179.974
   4    7    6    5    179.974
  10    7    6    5      0.026
  11    9    4    7      0.026
  12   10    7    4      0.026
  12   10    7    6    179.974
   9   11   12   10      0.026
  11   12   10    7      0.026
  12   11    9    4      0.026


CHIRAL ATOMS
  12   11    9    4      0.026