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S-Propyl thioacetate
S-Propyl thioacetate ID: API-45520
CAS:2307-10-0
Supplier:APIchem

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SMILES:S(CCC)C(=O)C	ChemMol.com
FORMULA: C5H10OS
MASS: 118.1973
EXACT MASS: 118.0452359
INTERATOMIC DISTANCES

              S   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    1.7321     3.0000     0.0000 
   C   4    1.0001     2.0000     1.0000     0.0000 
   C   5    2.6458     3.6055     1.0000     1.7320     0.0000 
   C   6    1.0000     1.0000     2.6458     1.7321     3.4641     0.0000 
   C   7    1.7320     1.7320     3.4641     2.6458     4.3589     1.0000 
   H   8    2.1829     3.5889     0.6200     1.5967     1.0813     3.1512 
   H   9    1.4157     2.9562     0.6200     1.0813     1.5967     2.4060 
   H  10    1.0812     1.4333     1.5967     0.6199     2.1828     1.4156 
   H  11    1.5968     2.1944     1.0812     0.6199     1.4155     2.1829 
   H  12    2.5121     3.1879     1.1766     1.5200     0.6200     3.1995 
   H  13    3.2380     4.0602     1.6200     2.2901     0.6201     4.0131 
   H  14    2.9083     4.0750     1.1766     2.1114     0.6200     3.8121 
   H  15    1.5200     2.1114     3.1995     2.5121     4.1517     1.1766 
   H  16    2.2900     2.2900     4.0130     3.2380     4.9339     1.6199 
   H  17    2.1114     1.5200     3.8121     2.9083     4.6402     1.1766 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.8917     0.0000 
   H   9    3.1022     0.7970     0.0000 
   H  10    2.4060     2.2063     1.6888     0.0000 
   H  11    3.1512     1.6888     1.4515     0.7970     0.0000 
   H  12    4.1517     1.5201     1.7880     1.8216     1.0254     0.0000 
   H  13    4.9340     1.6310     2.2128     2.6726     1.8778     0.8769 
   H  14    4.6402     0.8924     1.6343     2.6419     1.9300     1.2399 
   H  15    0.6200     3.5531     2.7563     2.4199     3.0828     4.0301 
   H  16    0.6200     4.4026     3.6063     3.0231     3.7599     4.7519 
   H  17    0.6200     4.2935     3.5240     2.5475     3.3355     4.3589 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    4.7520     4.3589     0.0000 
   H  16    5.5188     5.1842     0.8768     0.0000 
   H  17    5.1843     4.9832     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0884302492
   O   2   -0.2855250028
   C   3   -0.0464417536
   C   4    0.0006728989
   C   5   -0.0645238747
   C   6    0.1863142731
   C   7    0.0043752500
   H   8    0.0270573501
   H   9    0.0270573501
   H  10    0.0380426545
   H  11    0.0380426545
   H  12    0.0230018568
   H  13    0.0230018568
   H  14    0.0230018568
   H  15    0.0314509595
   H  16    0.0314509595
   H  17    0.0314509595


BOND ANGLES
   4    1    6   C3   S3   C2    120.001
   4    3    5   C3   C3   C3    119.999
   4    3    8   C3   C3   HC    159.996
   4    3    9   C3   C3   HC     80.006
   5    3    8   C3   C3   HC     80.006
   5    3    9   C3   C3   HC    159.996
   8    3    9   HC   C3   HC     79.990
   1    4    3   S3   C3   C3    120.001
   1    4   10   S3   C3   HC     79.997
   1    4   11   S3   C3   HC    159.999
   3    4   10   C3   C3   HC    160.002
   3    4   11   C3   C3   HC     80.000
  10    4   11   HC   C3   HC     80.002
   3    5   12   C3   C3   HC     89.999
   3    5   13   C3   C3   HC    179.974
   3    5   14   C3   C3   HC     90.001
  12    5   13   HC   C3   HC     90.005
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     89.995
   1    6    2   S3   C2   O2    120.001
   1    6    7   S3   C2   C3    119.999
   2    6    7   O2   C2   C3    120.001
   6    7   15   C2   C3   HC     89.999
   6    7   16   C2   C3   HC    179.974
   6    7   17   C2   C3   HC     90.001
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000


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