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Sodium thioctate
Sodium thioctate ID: API-45536
CAS:2319-84-8
Supplier:APIchem

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SMILES:S1SCCC1CCCCC(=O)[O-].[Na+]	ChemMol.com
FORMULA: C8H13NaO2S2
MASS: 228.3074
EXACT MASS: 228.0254659
INTERATOMIC DISTANCES

              S   1      S   2     Na   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.0000     0.0000 
  Na   3    6.3452     7.3449     0.0000 
   O   4    5.3931     6.3929     1.0000     0.0000 
   O   5    5.0881     6.0499     2.0000     1.7321     0.0000 
   C   6    1.0000     1.6180     6.0828     5.1962     4.5826     0.0000 
   C   7    1.7820     2.5876     5.1962     4.3589     3.6056     1.0000 
   C   8    1.6181     1.6180     6.9764     6.1232     5.3565     1.0000 
   C   9    2.0886     3.0608     4.3589     3.4641     3.0000     1.7320 
   C  10    3.0884     4.0554     3.4641     2.6457     2.0000     2.6458 
   C  11    1.6181     1.0000     7.6905     6.7872     6.1915     1.6180 
   C  12    3.7046     4.7031     2.6457     1.7320     1.7320     3.4641 
   C  13    4.6797     5.6742     1.7321     1.0000     1.0000     4.3589 
   H  14    0.9750     1.9418     5.4353     4.5071     4.1156     0.8500 
   H  15    2.3986     3.2016     4.8211     4.0507     3.1103     1.5968 
   H  16    2.0509     2.6729     5.6148     4.8281     3.8982     1.0813 
   H  17    2.0015     2.1990     6.6805     5.8760     4.9650     1.1202 
   H  18    2.1990     2.0014     7.4823     6.6561     5.7914     1.6116 
   H  19    1.5291     2.5234     4.8281     3.8917     3.5889     1.4156 
   H  20    2.2947     3.2945     4.0507     3.1022     2.9561     2.1829 
   H  21    3.6737     4.6240     3.1022     2.4060     1.4332     3.1512 
   H  22    3.0312     3.9388     3.8917     3.1512     2.1943     2.4060 
   H  23    2.1990     1.6116     8.0685     7.1948     6.4755     2.0014 
   H  24    2.0014     1.1202     8.2345     7.3140     6.7815     2.1989 
   H  25    3.2124     4.2116     3.1512     2.1828     2.3451     3.1021 
   H  26    4.0011     4.9985     2.4059     1.4155     2.0295     3.8918 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7821     0.0000 
   C   9    1.0000     2.6767     0.0000 
   C  10    1.7321     3.5129     1.0001     0.0000 
   C  11    2.5876     1.0000     3.3318     4.2637     0.0000 
   C  12    2.6458     4.3965     1.7321     1.0000     5.0580     0.0000 
   C  13    3.4641     5.2445     2.6457     1.7320     5.9717     0.9999 
   H  14    0.9750     1.8443     1.1194     2.1170     2.2990     2.7899 
   H  15    0.6200     2.2510     1.0812     1.4157     3.1347     2.4060 
   H  16    0.6200     1.4934     1.5967     2.1829     2.4337     3.1512 
   H  17    1.5351     0.6200     2.5190     3.2323     1.6117     4.1757 
   H  18    2.2973     0.6200     3.2403     4.0224     1.1202     4.9398 
   H  19    1.0812     2.4139     0.6200     1.5968     2.9195     2.1829 
   H  20    1.5967     3.1692     0.6200     1.0813     3.7158     1.4156 
   H  21    2.1829     3.9512     1.5968     0.6200     4.7634     1.0812 
   H  22    1.4156     3.1646     1.0813     0.6200     4.0032     1.5967 
   H  23    2.8881     1.1202     3.7317     4.6110     0.6200     5.4631 
   H  24    3.1853     1.6116     3.8801     4.8339     0.6199     5.5925 
   H  25    2.4059     4.0756     1.4156     1.0812     4.6503     0.6200 
   H  26    3.1512     4.8569     2.1829     1.5967     5.4471     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.7432     0.0000 
   H  15    3.1022     1.5401     0.0000 
   H  16    3.8917     1.4587     0.7970     0.0000 
   H  17    4.9535     1.9265     1.8683     1.0715     0.0000 
   H  18    5.7516     2.4600     2.6874     1.8936     0.8298     0.0000 
   H  19    3.1512     0.6208     1.4516     1.6889     2.4010     3.0180 
   H  20    2.4059     1.4178     1.6889     2.2064     3.0802     3.7583 
   H  21    1.4156     2.6987     1.7321     2.5291     3.6003     4.4165 
   H  22    2.1828     2.0683     0.9351     1.7321     2.8033     3.6205 
   H  23    6.3388     2.7733     3.3712     2.6077     1.6170     0.8704 
   H  24    6.5258     2.8072     3.7446     3.0528     2.2129     1.6169 
   H  25    1.5967     2.3527     2.3121     2.9753     3.9338     4.6508 
   H  26    1.0812     3.1498     2.9754     3.6918     4.6861     5.4229 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.2064     1.6889     0.0000 
   H  22    1.6889     1.4516     0.7970     0.0000 
   H  23    3.3846     4.1714     5.0661     4.2825     0.0000 
   H  24    3.4253     4.2209     5.3501     4.6000     0.8297     0.0000 
   H  25    1.7320     0.9350     1.4515     1.6888     5.0985     5.1548 
   H  26    2.5291     1.7321     1.6889     2.2064     5.8908     5.9512 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
  Na   3    0.0000000000
   O   4   -0.5000000000
   O   5   -0.5000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  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
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000


BOND ANGLES
   2    1    6   S3   S3   C3    107.997
   1    2   11   S3   S3   C3    108.003
   1    6    7   S3   C3   C3    126.000
   1    6    8   S3   C3   C3    108.003
   1    6   14   S3   C3   HC     63.001
   7    6    8   C3   C3   C3    125.997
   7    6   14   C3   C3   HC     62.999
   8    6   14   C3   C3   HC    171.004
   6    7    9   C3   C3   C3    119.998
   6    7   15   C3   C3   HC    159.996
   6    7   16   C3   C3   HC     80.002
   9    7   15   C3   C3   HC     80.006
   9    7   16   C3   C3   HC    159.999
  15    7   16   HC   C3   HC     79.993
   6    8   11   C3   C3   C3    107.998
   6    8   17   C3   C3   HC     84.000
   6    8   18   C3   C3   HC    168.001
  11    8   17   C3   C3   HC    168.001
  11    8   18   C3   C3   HC     84.001
  17    8   18   HC   C3   HC     84.001
   7    9   10   C3   C3   C3    120.004
   7    9   19   C3   C3   HC     80.006
   7    9   20   C3   C3   HC    159.999
  10    9   19   C3   C3   HC    159.990
  10    9   20   C3   C3   HC     79.997
  19    9   20   HC   C3   HC     79.993
   9   10   12   C3   C3   C3    120.004
   9   10   21   C3   C3   HC    159.990
   9   10   22   C3   C3   HC     79.997
  12   10   21   C3   C3   HC     80.006
  12   10   22   C3   C3   HC    159.999
  21   10   22   HC   C3   HC     79.993
   2   11    8   S3   C3   C3    107.998
   2   11   23   S3   C3   HC    168.001
   2   11   24   S3   C3   HC     84.002
   8   11   23   C3   C3   HC     84.001
   8   11   24   C3   C3   HC    167.999
  23   11   24   HC   C3   HC     83.999
  10   12   13   C3   C3  Cac    120.000
  10   12   25   C3   C3   HC     79.997
  10   12   26   C3   C3   HC    159.999
  13   12   25  Cac   C3   HC    160.003
  13   12   26  Cac   C3   HC     80.001
  25   12   26   HC   C3   HC     80.003
   4   13    5 O.co2  Cac O.co2    119.998
   4   13   12 O.co2  Cac   C3    119.999
   5   13   12 O.co2  Cac   C3    120.003


TORSION ANGLES
   6    1    2   11      0.026
   2    1    6    7    179.974
   2    1    6    8      0.026
   2    1    6   14    179.974
   1    2   11    8      0.026
   1    2   11   23    179.974
   1    2   11   24    179.974
   1    6    7    9      0.026
   1    6    7   15    179.974
   1    6    7   16    179.974
   8    6    7    9    179.974
   8    6    7   15      0.026
   8    6    7   16      0.026
  14    6    7    9      0.026
  14    6    7   15    179.974
  14    6    7   16    179.974
   1    6    8   11      0.026
   1    6    8   17    179.974
   1    6    8   18    179.974
   7    6    8   11    179.974
   7    6    8   17      0.026
   7    6    8   18      0.026
  14    6    8   11      0.026
  14    6    8   17    179.974
  14    6    8   18    179.974
   6    7    9   10    179.974
   6    7    9   19      0.026
   6    7    9   20      0.026
  15    7    9   10      0.026
  15    7    9   19    179.974
  15    7    9   20    179.974
  16    7    9   10      0.026
  16    7    9   19    179.974
  16    7    9   20    179.974
   6    8   11    2      0.026
   6    8   11   23    179.974
   6    8   11   24    179.974
  17    8   11    2    179.974
  17    8   11   23      0.026
  17    8   11   24      0.026
  18    8   11    2    179.974
  18    8   11   23      0.026
  18    8   11   24      0.026
   7    9   10   12    179.974
   7    9   10   21      0.026
   7    9   10   22      0.026
  19    9   10   12      0.026
  19    9   10   21    179.974
  19    9   10   22    179.974
  20    9   10   12      0.026
  20    9   10   21    179.974
  20    9   10   22    179.974
   9   10   12   13    179.974
   9   10   12   25      0.026
   9   10   12   26      0.026
  21   10   12   13      0.026
  21   10   12   25    179.974
  21   10   12   26    179.974
  22   10   12   13      0.026
  22   10   12   25    179.974
  22   10   12   26    179.974
  10   12   13    4    179.974
  10   12   13    5      0.026
  25   12   13    4      0.026
  25   12   13    5    179.974
  26   12   13    4      0.026
  26   12   13    5    179.974


CHIRAL ATOMS
  26   12   13    5    179.974