Sign In Join Free

Products Information

3-((methylsulfonyl)methyl)piperidine
3-((methylsulfonyl)methyl)piperidine
ID: BP-11663
Supplier:BroadPharm

Get a quote


SMILES:S(=O)(=O)(CC1CNCCC1)C	
FORMULA: C7H15NO2S
MASS: 177.2645
EXACT MASS: 177.0823497
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    1.8031     2.2680     1.2321     1.5902     0.0000 
   C   6    1.0401     1.3279     0.7479     0.5994     1.0430     0.0000 
   C   7    0.8013     1.1538     1.0835     1.4011     2.2630     1.7587 
   C   8    1.2038     1.6832     0.6417     1.0430     0.5994     0.6044 
   C   9    2.1629     2.5259     1.6618     1.7991     0.5981     1.1997 
   C  10    1.5877     1.7376     1.3447     1.0390     1.1997     0.5981 
   C  11    2.0791     2.3085     1.7071     1.5874     1.0390     1.0390 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.7057     0.0000 
   C   9    2.7392     1.0360     0.0000 
   C  10    2.3424     1.0389     1.0370     0.0000 
   C  11    2.7745     1.1992     0.5993     0.5993     0.0000 



ATOMIC CHARGES
   S   1   -0.0081950513
   O   2   -0.1729255785
   O   3   -0.1729255785
   C   4    0.1522701941
   N   5   -0.2179953455
   C   6    0.0410630199
   C   7    0.1760398155
   C   8    0.0904017571
   C   9    0.0886979029
   C  10    0.0046631695
   C  11    0.0189056950


BOND ANGLES
   2    1    3   O2  So2   O2    149.882
   2    1    4   O2  So2   C3     74.944
   2    1    7   O2  So2   C3    109.911
   3    1    4   O2  So2   C3     74.939
   3    1    7   O2  So2   C3    100.206
   4    1    7   C3  So2   C3    175.145
   1    4    6  So2   C3   C3    120.092
   8    5    9   C3   N3   C3    119.807
   4    6    8   C3   C3   C3    120.092
   4    6   10   C3   C3   C3    120.376
   8    6   10   C3   C3   C3    119.532
   5    8    6   N3   C3   C3    120.092
   5    9   11   N3   C3   C3    120.386
   6   10   11   C3   C3   C3    120.386
   9   11   10   C3   C3   C3    119.798


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
   5    8    6    4    179.974
   5    8    6   10      0.026
   5    9   11   10      0.026
  11   10    6    4    179.974
  11   10    6    8      0.026
   9   11   10    6      0.026
  11    9    5    8      0.026


CHIRAL ATOMS
  11    9    5    8      0.026