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3-(cyclopropylmethylsulfonyl)azetidine
3-(cyclopropylmethylsulfonyl)azetidine
ID: BP-11697
Supplier:BroadPharm

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SMILES:C1CC1CS(=O)(=O)C1CNC1	
FORMULA: C7H13NO2S
MASS: 175.2486
EXACT MASS: 175.0666997
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    0.6000     0.6000     0.0000 
   C   4    1.0392     1.2000     0.6000     0.0000 
   C   5    2.0784     2.1633     1.5874     1.0392     0.0000 
   C   6    2.6625     2.6950     2.1433     1.6262     0.6000     0.0000 
   N   7    2.8451     2.9940     2.4053     1.8241     0.8485     0.5999 
   C   8    2.3076     2.5260     1.9266     1.3276     0.5999     0.8485 
   S   9    1.5881     1.5867     1.0392     0.6019     0.6019     1.1092 
   O  10    1.1846     1.3958     0.7970     0.2051     0.9169     1.5154 
   O  11    1.9492     2.0843     1.4942     0.9169     0.2051     0.7790 

              N   7      C   8      S   9      O  10      O  11
              -------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   S   9    1.4505     1.1117     0.0000 
   O  10    1.6609     1.1414     0.5979     0.0000 
   O  11    0.9112     0.5152     0.5979     0.7686     0.0000 



ATOMIC CHARGES
   C   1    0.0017999940
   C   2    0.0017999940
   C   3    0.0236212844
   C   4    0.1508161038
   C   5    0.1636753670
   C   6    0.1137036920
   N   7   -0.2143642816
   C   8    0.1137036920
   S   9   -0.0088736293
   O  10   -0.1729411082
   O  11   -0.1729411082


BOND ANGLES
   2    1    3   C3   C3   C3     59.991
   1    2    3   C3   C3   C3     59.999
   1    3    2   C3   C3   C3     60.010
   2    3    4   C3   C3   C3    179.974
   1    3    4   C3   C3   C3    119.982
   3    4    9   C3   C3  So2    119.669
   6    5    9   C3   C3  So2    134.678
   8    5    9   C3   C3  So2    135.324
   6    5    8   C3   C3   C3     89.998
   5    6    7   C3   C3   N3     90.002
   6    7    8   C3   N3   C3     89.998
   5    8    7   C3   C3   N3     90.002
   4    9    5   C3  So2   C3    119.356
   4    9   10   C3  So2   O2     19.678
   4    9   11   C3  So2   O2     99.677
   5    9   10   C3  So2   O2     99.677
   5    9   11   C3  So2   O2     19.678
  10    9   11   O2  So2   O2     79.999


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