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Carbocistein
Carbocistein ID: API-45640
CAS:2387-59-9
Supplier:APIchem

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SMILES:S(CC(N)C(=O)O)CC(=O)O	ChemMol.com
FORMULA: C5H9NO4S
MASS: 179.1943
EXACT MASS: 179.0252288
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    3.4641     1.7320     0.0000 
   O   4    2.6457     5.2915     6.0828     0.0000 
   O   5    2.0000     5.0000     5.2915     1.7320     0.0000 
   N   6    2.0000     2.6458     2.0000     4.5826     3.4641     0.0000 
   C   7    1.7321     1.7320     1.7320     4.3589     3.6056     1.0001 
   C   8    1.0001     2.0000     2.6457     3.4641     3.0000     1.7321 
   C   9    2.6458     1.0000     1.0000     5.1962     4.5826     1.7321 
   C  10    1.0000     3.6056     4.3589     1.7320     1.7320     3.0000 
   C  11    1.7320     4.5826     5.1962     1.0000     1.0000     3.6055 
   H  12    2.2901     1.8396     1.2346     4.9340     4.0601     0.8744 
   H  13    1.0813     2.1943     3.1512     3.1022     2.9561     2.3451 
   H  14    1.5969     1.4331     2.4059     3.8918     3.5889     2.0296 
   H  15    1.5967     3.8981     4.8281     1.4156     2.0295     3.5889 
   H  16    1.0812     3.1102     4.0506     2.1829     2.3451     2.9561 
   H  17    1.7732     3.1408     2.6200     4.2029     2.9435     0.6200 
   H  18    2.6200     2.8292     1.7733     5.1927     4.0130     0.6200 
   H  19    3.6201     0.6201     1.8397     5.8809     5.6200     3.1409 
   H  20    3.1407     5.8808     6.6018     0.6200     1.8397     5.0104 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    2.6458     1.7321     3.4641     0.0000 
   C  11    3.4641     2.6458     4.3589     1.0000     0.0000 
   H  12    0.6200     1.6200     0.8743     3.2380     4.0131     0.0000 
   H  13    1.5967     0.6200     2.1829     1.4156     2.4059     2.2128 
   H  14    1.0812     0.6200     1.4155     2.1830     3.1513     1.6309 
   H  15    3.1512     2.1829     3.8917     0.6200     1.0813     3.7599 
   H  16    2.4059     1.4155     3.1021     0.6200     1.5968     3.0231 
   H  17    1.4158     1.8397     2.2901     2.7431     3.2069     1.4674 
   H  18    1.4158     2.2901     1.8397     3.6200     4.2100     1.0001 
   H  19    2.2901     2.6200     1.4158     4.2101     5.1928     2.2901 
   H  20    4.8708     4.0130     5.7415     2.2900     1.4158     5.4271 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.7320     2.5292     0.0000 
   H  16    0.9350     1.7321     0.7971     0.0000 
   H  17    2.3980     2.2860     3.3572     2.8258     0.0000 
   H  18    2.9097     2.4960     4.2079     3.5650     1.0739     0.0000 
   H  19    2.7952     2.0484     4.4781     3.6980     3.6740     3.2380 
   H  20    3.6870     4.4691     2.0285     2.7806     4.5826     5.6083 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    6.4759     0.0000 



ATOMIC CHARGES
   S   1   -0.1473928196
   O   2   -0.4795155132
   O   3   -0.2492238678
   O   4   -0.4800438690
   O   5   -0.2500920396
   N   6   -0.3177500810
   C   7    0.1122877963
   C   8    0.0197795652
   C   9    0.3225250570
   C  10    0.0909551407
   C  11    0.3146531607
   H  12    0.0582182242
   H  13    0.0396980236
   H  14    0.0396980236
   H  15    0.0490324975
   H  16    0.0490324975
   H  17    0.1189786044
   H  18    0.1189786044
   H  19    0.2951035420
   H  20    0.2950774528


BOND ANGLES
   8    1   10   C3   S3   C3    119.998
   9    2   19   C2   O3   HO    120.002
  11    4   20   C2   O3   HO    120.002
   7    6   17   C3   N3   HC    120.000
   7    6   18   C3   N3   HC    119.998
  17    6   18   HC   N3   HC    120.002
   6    7    8   N3   C3   C3    119.998
   6    7    9   N3   C3   C2    120.001
   6    7   12   N3   C3   HC     60.002
   8    7    9   C3   C3   C2    120.001
   8    7   12   C3   C3   HC    179.974
   9    7   12   C2   C3   HC     59.999
   1    8    7   S3   C3   C3    119.998
   1    8   13   S3   C3   HC     79.998
   1    8   14   S3   C3   HC    160.005
   7    8   13   C3   C3   HC    160.004
   7    8   14   C3   C3   HC     79.997
  13    8   14   HC   C3   HC     80.007
   2    9    3   O3   C2   O2    120.001
   2    9    7   O3   C2   C3    119.999
   3    9    7   O2   C2   C3    120.001
   1   10   11   S3   C3   C2    120.001
   1   10   15   S3   C3   HC    159.996
   1   10   16   S3   C3   HC     79.997
  11   10   15   C2   C3   HC     80.004
  11   10   16   C2   C3   HC    160.002
  15   10   16   HC   C3   HC     79.999
   4   11    5   O3   C2   O2    120.001
   4   11   10   O3   C2   C3    120.001
   5   11   10   O2   C2   C3    119.999


TORSION ANGLES
  10    1    8    7    179.974
  10    1    8   13      0.026
  10    1    8   14      0.026
   8    1   10   11    179.974
   8    1   10   15      0.026
   8    1   10   16      0.026
  19    2    9    3      0.026
  19    2    9    7    179.974
  20    4   11    5      0.026
  20    4   11   10    179.974
  17    6    7    8      0.026
  17    6    7    9    179.974
  17    6    7   12    179.974
  18    6    7    8    179.974
  18    6    7    9      0.026
  18    6    7   12      0.026
   6    7    8    1      0.026
   6    7    8   13    179.974
   6    7    8   14    179.974
   9    7    8    1    179.974
   9    7    8   13      0.026
   9    7    8   14      0.026
  12    7    8    1    180.000
  12    7    8   13    180.000
  12    7    8   14    180.000
   6    7    9    2    179.974
   6    7    9    3      0.026
   8    7    9    2      0.026
   8    7    9    3    179.974
  12    7    9    2    179.974
  12    7    9    3      0.026
   1   10   11    4    179.974
   1   10   11    5      0.026
  15   10   11    4      0.026
  15   10   11    5    179.974
  16   10   11    4      0.026
  16   10   11    5    179.974


CHIRAL ATOMS
  16   10   11    5    179.974