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3-(methylsulfonyl)pyrrolidine
3-(methylsulfonyl)pyrrolidine
ID: BP-11846
CAS:433980-62-2
Supplier:BroadPharm

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SMILES:S(=O)(=O)(C1CCNC1)C	
FORMULA: C5H11NO2S
MASS: 149.2113
EXACT MASS: 149.0510496
INTERATOMIC DISTANCES

              S   1      C   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.5968     0.0000 
   O   3    0.6010     1.1941     0.0000 
   O   4    0.5981     0.7775     0.8459     0.0000 
   N   5    1.5473     0.9684     2.1217     1.4569     0.0000 
   C   6    1.0659     0.6000     1.6480     1.3764     0.9684     0.0000 
   C   7    0.6033     1.0845     0.6003     1.1592     2.0484     1.3309 
   C   8    1.0673     0.5995     1.5931     0.8666     0.5968     0.9693 
   C   9    1.5509     0.9726     2.1516     1.6860     0.6001     0.6008 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    1.6375     0.0000 
   C   9    1.9101     0.9709     0.0000 



ATOMIC CHARGES
   S   1   -0.0084499708
   C   2    0.1479075101
   O   3   -0.1729323185
   O   4   -0.1729323185
   N   5   -0.2162009550
   C   6    0.0438296831
   C   7    0.1760313089
   C   8    0.1121903536
   C   9    0.0905567071


BOND ANGLES
   2    1    3   C3  So2   O2    170.906
   2    1    4   C3  So2   O2     81.184
   2    1    7   C3  So2   C3    129.295
   3    1    4   O2  So2   O2     89.722
   3    1    7   O2  So2   C3     59.799
   4    1    7   O2  So2   C3    149.521
   1    2    6  So2   C3   C3    125.906
   1    2    8  So2   C3   C3    126.282
   6    2    8   C3   C3   C3    107.812
   8    5    9   C3   N3   C3    108.418
   2    6    9   C3   C3   C3    108.185
   2    8    5   C3   C3   N3    108.094
   5    9    6   N3   C3   C3    107.492


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


CHIRAL ATOMS
   6    9    5    8      0.026