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Potassium isopentyl dithiocarbonate
Potassium isopentyl dithiocarbonate ID: API-42842
CAS:928-70-1
Supplier:APIchem

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SMILES:[K+].[S-]C(=S)OCCC(C)C	ChemMol.com
FORMULA: C6H11KOS2
MASS: 202.3792
EXACT MASS: 201.9888387
INTERATOMIC DISTANCES

              K   1      S   2      S   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   K   1    0.0000 
   S   2    1.0000     0.0000 
   S   3    2.0000     1.7320     0.0000 
   O   4    2.6458     1.7321     1.7321     0.0000 
   C   5    5.1962     4.3590     3.6056     2.6458     0.0000 
   C   6    4.3589     3.4641     3.0000     1.7320     1.0001     0.0000 
   C   7    6.0828     5.1962     4.5826     3.4641     1.0000     1.7321 
   C   8    5.2915     4.5826     3.4642     3.0000     1.0000     1.7321 
   C   9    3.4641     2.6458     2.0000     1.0000     1.7321     1.0000 
   C  10    1.7320     1.0000     1.0000     1.0001     3.4642     2.6458 
   H  11    4.6695     3.8787     3.0074     2.2146     0.6201     0.8743 
   H  12    4.8282     3.8918     3.5890     2.1829     1.0813     0.6201 
   H  13    4.0507     3.1022     2.9562     1.4156     1.5968     0.6200 
   H  14    3.1022     2.4060     1.4333     1.0812     2.1829     1.5967 
   H  15    3.8917     3.1512     2.1944     1.5967     1.4156     1.0812 
   H  16    6.3723     5.5323     4.7391     3.8121     1.1766     2.1115 
   H  17    6.6486     5.7415     5.1928     4.0130     1.6199     2.2901 
   H  18    5.8449     4.9156     4.5068     3.1995     1.1766     1.5201 
   H  19    4.6842     4.0019     2.8442     2.4825     1.1766     1.5201 
   H  20    5.4429     4.8213     3.5192     3.3533     1.6200     2.2901 
   H  21    5.9015     5.1725     4.0842     3.5505     1.1766     2.1115 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6458     2.0000     0.0000 
   C  10    4.3590     3.6056     1.7321     0.0000 
   H  11    1.6200     0.8743     1.2347     2.9436     0.0000 
   H  12    1.4156     2.0296     1.5968     3.1513     1.2869     0.0000 
   H  13    2.1829     2.3452     1.0813     2.4060     1.4767     0.7971 
   H  14    3.1512     2.1944     0.6199     1.4156     1.6021     2.2064 
   H  15    2.4060     1.4333     0.6199     2.1829     0.8135     1.6889 
   H  16    0.6200     1.5200     2.9083     4.6403     1.7346     1.9300 
   H  17    0.6200     2.2900     3.2380     4.9340     2.2400     1.8777 
   H  18    0.6200     2.1114     2.5121     4.1518     1.7346     1.0254 
   H  19    2.1114     0.6200     1.4956     3.0149     0.6950     1.9809 
   H  20    2.2901     0.6200     2.3716     3.8243     1.4158     2.6368 
   H  21    1.5200     0.6200     2.5559     4.2048     1.3471     2.2546 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6888     0.0000 
   H  15    1.4515     0.7970     0.0000 
   H  16    2.6421     3.3355     2.5475     0.0000 
   H  17    2.6726     3.7599     3.0231     0.8768     0.0000 
   H  18    1.8217     3.0828     2.4199     1.2399     0.8768     0.0000 
   H  19    2.0775     1.5993     0.8860     2.0379     2.7144     2.3520 
   H  20    2.8867     2.4188     1.7578     1.9721     2.8059     2.7145 
   H  21    2.7299     2.8003     2.0229     1.1121     1.9721     2.0379 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   K   1    0.0000000000
   S   2   -1.0000000000
   S   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   H  11    0.0000000000
   H  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000


BOND ANGLES
   9    4   10   C3   O3   C2    120.001
   6    5    7   C3   C3   C3    120.001
   6    5    8   C3   C3   C3    119.998
   6    5   11   C3   C3   HC     59.995
   7    5    8   C3   C3   C3    120.001
   7    5   11   C3   C3   HC    179.974
   8    5   11   C3   C3   HC     60.003
   5    6    9   C3   C3   C3    120.001
   5    6   12   C3   C3   HC     79.996
   5    6   13   C3   C3   HC    159.993
   9    6   12   C3   C3   HC    160.003
   9    6   13   C3   C3   HC     80.006
  12    6   13   HC   C3   HC     79.997
   5    7   16   C3   C3   HC     90.001
   5    7   17   C3   C3   HC    179.974
   5    7   18   C3   C3   HC     89.999
  16    7   17   HC   C3   HC     90.000
  16    7   18   HC   C3   HC    179.974
  17    7   18   HC   C3   HC     90.000
   5    8   19   C3   C3   HC     90.000
   5    8   20   C3   C3   HC    179.974
   5    8   21   C3   C3   HC     90.000
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000
   4    9    6   O3   C3   C3    119.999
   4    9   14   O3   C3   HC     80.000
   4    9   15   O3   C3   HC    160.002
   6    9   14   C3   C3   HC    160.002
   6    9   15   C3   C3   HC     80.000
  14    9   15   HC   C3   HC     80.002
   2   10    3   S3   C2   S2    120.001
   2   10    4   S3   C2   O3    120.001
   3   10    4   S2   C2   O3    119.998


TORSION ANGLES
  10    4    9    6    179.974
  10    4    9   14      0.026
  10    4    9   15      0.026
   9    4   10    2    179.974
   9    4   10    3      0.026
   7    5    6    9    179.974
   7    5    6   12      0.026
   7    5    6   13      0.026
   8    5    6    9      0.026
   8    5    6   12    179.974
   8    5    6   13    179.974
  11    5    6    9      0.026
  11    5    6   12    179.974
  11    5    6   13    179.974
   6    5    7   16    179.974
   6    5    7   17      0.026
   6    5    7   18      0.026
   8    5    7   16      0.026
   8    5    7   17    179.974
   8    5    7   18    179.974
  11    5    7   16    179.974
  11    5    7   17      0.026
  11    5    7   18      0.026
   6    5    8   19      0.026
   6    5    8   20    180.000
   6    5    8   21    179.974
   7    5    8   19    179.974
   7    5    8   20    180.000
   7    5    8   21      0.026
  11    5    8   19      0.026
  11    5    8   20    180.000
  11    5    8   21    179.974
   5    6    9    4    179.974
   5    6    9   14      0.026
   5    6    9   15      0.026
  12    6    9    4      0.026
  12    6    9   14    179.974
  12    6    9   15    179.974
  13    6    9    4      0.026
  13    6    9   14    179.974
  13    6    9   15    179.974