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1,5-Pentanedithiol
1,5-Pentanedithiol ID: API-42851
CAS:928-98-3
Supplier:APIchem

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SMILES:SCCCCCS	ChemMol.com
FORMULA: C5H12S2
MASS: 136.2788
EXACT MASS: 136.0380424
INTERATOMIC DISTANCES

              S   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    5.1962     0.0000 
   C   3    2.6458     2.6458     0.0000 
   C   4    1.7321     3.4641     1.0000     0.0000 
   C   5    3.4641     1.7321     1.0000     1.7320     0.0000 
   C   6    1.0000     4.3590     1.7321     1.0001     2.6458     0.0000 
   C   7    4.3589     1.0001     1.7320     2.6457     1.0000     3.4641 
   H   8    3.1512     2.4060     0.6199     1.5967     1.0812     2.1829 
   H   9    2.4060     3.1512     0.6199     1.0812     1.5967     1.4156 
   H  10    3.1022     2.1829     1.0812     1.4155     0.6199     2.4060 
   H  11    3.8917     1.4156     1.5967     2.1828     0.6199     3.1512 
   H  12    1.4155     3.8918     1.5968     0.6200     2.1829     1.0812 
   H  13    2.1829     3.1022     1.0812     0.6199     1.4155     1.5968 
   H  14    4.8282     1.0812     2.1829     3.1512     1.5968     3.8918 
   H  15    4.0507     1.5968     1.4155     2.4059     1.0812     3.1022 
   H  16    1.5968     4.0507     1.4155     1.0812     2.4059     0.6200 
   H  17    1.0812     4.8282     2.1829     1.5968     3.1512     0.6199 
   H  18    0.6200     5.7415     3.1408     2.2901     4.0130     1.4157 
   H  19    5.7415     0.6200     3.1408     4.0130     2.2901     4.8708 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    1.4155     0.0000 
   H   9    2.1828     0.7970     0.0000 
   H  10    1.5967     1.4514     1.6887     0.0000 
   H  11    1.0812     1.6887     2.2062     0.7970     0.0000 
   H  12    3.1512     2.2063     1.6888     1.7321     2.5291     0.0000 
   H  13    2.4059     1.6887     1.4514     0.9350     1.7320     0.7971 
   H  14    0.6200     1.7321     2.5291     2.2063     1.6888     3.6918 
   H  15    0.6199     0.9350     1.7320     1.6887     1.4514     2.9752 
   H  16    3.1021     1.7320     0.9350     2.3120     2.9752     1.4514 
   H  17    3.8917     2.5291     1.7321     2.9752     3.6917     1.6887 
   H  18    4.8707     3.5955     2.8161     3.6870     4.4690     2.0284 
   H  19    1.4158     2.8161     3.5955     2.7806     2.0285     4.4691 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9752     0.0000 
   H  15    2.3120     0.7971     0.0000 
   H  16    1.6887     3.4641     2.6670     0.0000 
   H  17    2.2063     4.2612     3.4641     0.7971     0.0000 
   H  18    2.7806     5.3074     4.5177     1.9203     1.2045     0.0000 
   H  19    3.6870     1.2045     1.9203     4.5177     5.3074     6.2700 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   S   1   -0.1782516708
   S   2   -0.1782516708
   C   3   -0.0515913272
   C   4   -0.0442105903
   C   5   -0.0442105903
   C   6   -0.0093160493
   C   7   -0.0093160493
   H   8    0.0265769808
   H   9    0.0265769808
   H  10    0.0273037170
   H  11    0.0273037170
   H  12    0.0273037170
   H  13    0.0273037170
   H  14    0.0373786146
   H  15    0.0373786146
   H  16    0.0373786146
   H  17    0.0373786146
   H  18    0.1016323301
   H  19    0.1016323301


BOND ANGLES
   6    1   18   C3   S3   HC    119.998
   7    2   19   C3   S3   HC    120.000
   4    3    5   C3   C3   C3    119.999
   4    3    8   C3   C3   HC    160.002
   4    3    9   C3   C3   HC     80.000
   5    3    8   C3   C3   HC     80.000
   5    3    9   C3   C3   HC    160.002
   8    3    9   HC   C3   HC     80.002
   3    4    6   C3   C3   C3    120.001
   3    4   12   C3   C3   HC    160.009
   3    4   13   C3   C3   HC     80.000
   6    4   12   C3   C3   HC     79.990
   6    4   13   C3   C3   HC    159.999
  12    4   13   HC   C3   HC     80.009
   3    5    7   C3   C3   C3    119.999
   3    5   10   C3   C3   HC     80.000
   3    5   11   C3   C3   HC    160.002
   7    5   10   C3   C3   HC    160.002
   7    5   11   C3   C3   HC     80.000
  10    5   11   HC   C3   HC     80.002
   1    6    4   S3   C3   C3    120.001
   1    6   16   S3   C3   HC    160.009
   1    6   17   S3   C3   HC     80.000
   4    6   16   C3   C3   HC     79.990
   4    6   17   C3   C3   HC    159.999
  16    6   17   HC   C3   HC     80.009
   2    7    5   S3   C3   C3    120.001
   2    7   14   S3   C3   HC     79.990
   2    7   15   S3   C3   HC    159.999
   5    7   14   C3   C3   HC    160.009
   5    7   15   C3   C3   HC     80.000
  14    7   15   HC   C3   HC     80.009


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