Sign In Join Free

Products Information

3-((propylsulfonyl)methyl)piperidine
3-((propylsulfonyl)methyl)piperidine
ID: BP-11666
Supplier:BroadPharm

Get a quote


SMILES:S(=O)(=O)(CC1CNCCC1)CCC	
FORMULA: C9H19NO2S
MASS: 205.3177
EXACT MASS: 205.1136499
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    0.6010     0.0000 
   O   3    0.6011     1.1609     0.0000 
   C   4    0.6010     0.7313     0.7313     0.0000 
   N   5    1.7980     2.2624     1.2274     1.5844     0.0000 
   C   6    1.0401     1.3279     0.7479     0.5994     1.0370     0.0000 
   C   7    0.8040     1.1546     1.0876     1.4039     2.2633     1.7623 
   C   8    1.1987     1.6776     0.6376     1.0372     0.5993     0.5994 
   C   9    2.1629     2.5259     1.6618     1.7991     0.5981     1.1997 
   C  10    1.5896     1.7380     1.3478     1.0401     1.1986     0.6010 
   C  11    1.2456     1.7136     1.2552     1.7983     2.2230     2.0017 
   C  12    2.0801     2.3085     1.7091     1.5877     1.0400     1.0401 
   C  13    1.7983     2.1924     1.8562     2.3746     2.7763     2.6025 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7065     0.0000 
   C   9    2.7433     1.0389     0.0000 
   C  10    2.3482     1.0401     1.0400     0.0000 
   C  11    0.6004     1.7588     2.7745     2.6025     0.0000 
   C  12    2.7801     1.2021     0.6033     0.5994     2.9369     0.0000 
   C  13    1.0390     2.3448     3.3441     3.2033     0.6010     3.5320 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   S   1   -0.0099721658
   O   2   -0.1729784699
   O   3   -0.1729784699
   C   4    0.1522043065
   N   5   -0.2179953455
   C   6    0.0410621437
   C   7    0.1508233390
   C   8    0.0904017535
   C   9    0.0886979029
   C  10    0.0046631659
   C  11    0.0253116473
   C  12    0.0189056950
   C  13    0.0018544974


BOND ANGLES
   2    1    3   O2  So2   O2    149.882
   2    1    4   O2  So2   C3     74.944
   2    1    7   O2  So2   C3    109.682
   3    1    4   O2  So2   C3     74.939
   3    1    7   O2  So2   C3    100.435
   4    1    7   C3  So2   C3    175.374
   1    4    6  So2   C3   C3    120.092
   8    5    9   C3   N3   C3    120.383
   4    6    8   C3   C3   C3    119.816
   4    6   10   C3   C3   C3    120.092
   8    6   10   C3   C3   C3    120.092
   1    7   11  So2   C3   C3    124.340
   5    8    6   N3   C3   C3    119.809
   5    9   12   N3   C3   C3    119.917
   6   10   12   C3   C3   C3    120.092
   7   11   13   C3   C3   C3    119.714
   9   12   10   C3   C3   C3    119.707


TORSION ANGLES
   6    4    1    2    179.974
   6    4    1    3      0.026
   6    4    1    7      0.026
   9    5    8    6      0.026
   8    6    4    1      0.026
  10    6    4    1    179.974
  11    7    1    2    179.974
  11    7    1    3      0.026
  11    7    1    4      0.026
   5    8    6    4    179.974
   5    8    6   10      0.026
   5    9   12   10      0.026
  12   10    6    4    179.974
  12   10    6    8      0.026
  13   11    7    1    179.974
   9   12   10    6      0.026
  12    9    5    8      0.026


CHIRAL ATOMS
  12    9    5    8      0.026