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DL-Homocystine
DL-Homocystine ID: API-42671
CAS:870-93-9
Supplier:APIchem

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SMILES:S(SCCC(N)C(=O)O)CCC(N)C(=O)O	ChemMol.com
FORMULA: C8H16N2O4S2
MASS: 268.3536
EXACT MASS: 268.0551490
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    4.3589     5.1962     0.0000 
   O   4    4.5826     3.6056     8.7178     0.0000 
   O   5    3.6056     4.5826     1.7320     8.1854     0.0000 
   O   6    5.1962     4.3589     9.5394     1.7320     8.7178     0.0000 
   N   7    3.0000     3.6055     2.0000     6.9282     2.6458     7.9373 
   N   8    3.6055     3.0000     7.9373     2.6458     6.9282     2.0000 
   C   9    1.7321     2.6458     2.6457     6.2450     2.0000     6.9283 
   C  10    2.6457     1.7320     6.9282     2.0000     6.2450     2.6458 
   C  11    3.4641     2.6457     7.8102     1.7321     7.0000     1.7321 
   C  12    2.6458     3.4641     1.7320     7.0000     1.7320     7.8103 
   C  13    1.0000     1.7320     3.4641     5.2915     3.0000     6.0828 
   C  14    1.7320     1.0000     6.0828     3.0000     5.2915     3.4641 
   C  15    3.4641     4.3589     1.0000     7.9373     1.0000     8.6603 
   C  16    4.3589     3.4641     8.6603     1.0000     7.9373     1.0000 
   H  17    1.4156     2.4059     3.1512     5.9981     2.1943     6.5470 
   H  18    2.1829     3.1512     2.4059     6.7558     1.4332     7.3422 
   H  19    2.4059     1.4156     6.5470     2.1943     5.9981     3.1512 
   H  20    3.1512     2.1829     7.3422     1.4332     6.7558     2.4059 
   H  21    3.2380     4.0131     1.2346     7.4970     1.8396     8.3705 
   H  22    2.9435     2.2146     7.3024     2.2901     6.4284     2.2901 
   H  23    1.5967     2.1829     3.1022     5.6193     2.9561     6.5339 
   H  24    1.0812     1.4155     3.8918     4.8262     3.5889     5.7469 
   H  25    2.1828     1.5967     6.5338     2.9562     5.6192     3.1022 
   H  26    1.4155     1.0812     5.7469     3.5889     4.8262     3.8918 
   H  27    3.6200     4.2100     1.7733     7.4716     2.8292     8.5255 
   H  28    2.7431     3.2069     2.6200     6.3988     3.1408     7.4796 
   H  29    3.2069     2.7431     7.4796     3.1408     6.3988     2.6200 
   H  30    4.2100     3.6200     8.5255     2.8292     7.4716     1.7733 
   H  31    5.1927     4.2100     9.2900     0.6200     8.7923     1.8396 
   H  32    4.8708     5.7415     0.6200     9.2900     1.8397    10.0650 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.5574     0.0000 
   C   9    1.7321     5.2915     0.0000 
   C  10    5.2915     1.7320     4.3589     0.0000 
   C  11    6.2450     1.0000     5.1962     1.0000     0.0000 
   C  12    1.0001     6.2450     1.0000     5.1962     6.0828     0.0000 
   C  13    2.0000     4.5826     1.0001     3.4641     4.3589     1.7321 
   C  14    4.5826     2.0000     3.4641     1.0000     1.7320     4.3589 
   C  15    1.7321     7.0000     1.7320     6.0828     6.9282     1.0000 
   C  16    7.0000     1.7321     6.0828     1.7321     1.0001     6.9283 
   H  17    2.3451     4.8263     0.6200     4.0507     4.8211     1.5967 
   H  18    2.0295     5.6193     0.6199     4.8281     5.6148     1.0812 
   H  19    4.8263     2.3451     4.0507     0.6200     1.5967     4.8211 
   H  20    5.6193     2.0295     4.8282     0.6200     1.0812     5.6149 
   H  21    0.8744     6.8428     1.6200     5.7415     6.6486     0.6200 
   H  22    5.8142     0.8743     4.6695     0.8743     0.6200     5.5843 
   H  23    1.4332     5.1245     1.0813     3.8917     4.8281     1.4156 
   H  24    2.1944     4.3997     1.5969     3.1021     4.0506     2.1830 
   H  25    5.1245     1.4332     3.8917     1.0813     1.4156     4.8281 
   H  26    4.3997     2.1944     3.1021     1.5968     2.1829     4.0506 
   H  27    0.6200     7.1725     2.2901     5.8808     6.8428     1.4158 
   H  28    0.6200     6.1987     1.8397     4.8399     5.8142     1.4158 
   H  29    6.1987     0.6200     4.8399     1.8396     1.4157     5.8142 
   H  30    7.1725     0.6200     5.8809     2.2901     1.4158     6.8428 
   H  31    7.4716     3.1408     6.8429     2.6200     2.2901     7.5792 
   H  32    2.6200     8.4157     3.1407     7.4716     8.3333     2.2900 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    2.6458     5.1962     0.0000 
   C  16    5.1962     2.6458     7.8103     0.0000 
   H  17    1.0813     3.1022     2.1829     5.7470     0.0000 
   H  18    1.5968     3.8917     1.4155     6.5339     0.7971     0.0000 
   H  19    3.1022     1.0813     5.7470     2.1829     3.8190     4.5664 
   H  20    3.8917     1.5968     6.5339     1.4155     4.5664     5.3283 
   H  21    2.2901     4.9340     0.8743     7.4716     2.2128     1.6309 
   H  22    3.8787     1.2347     6.3988     1.6200     4.2639     5.0605 
   H  23    0.6200     3.1512     2.4059     5.6148     1.4515     1.6888 
   H  24    0.6200     2.4059     3.1513     4.8210     1.6889     2.2064 
   H  25    3.1512     0.6200     5.6148     2.4060     3.4641     4.2611 
   H  26    2.4059     0.6200     4.8210     3.1513     2.6670     3.4641 
   H  27    2.6200     5.1927     1.8397     7.5792     2.9097     2.4959 
   H  28    1.7732     4.2029     2.2901     6.5242     2.3980     2.2859 
   H  29    4.2029     1.7732     6.5242     2.2901     4.3418     5.1263 
   H  30    5.1927     2.6200     7.5792     1.8397     5.3995     6.1882 
   H  31    5.8808     3.6200     8.5255     1.4157     6.6082     7.3612 
   H  32    4.0130     6.6018     1.4158     9.2024     3.5955     2.8161 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    5.3372     6.1339     0.0000 
   H  22    1.4767     1.2868     6.1648     0.0000 
   H  23    3.4641     4.2612     1.8777     4.3842     0.0000 
   H  24    2.6670     3.4641     2.6727     3.6297     0.7971     0.0000 
   H  25    1.4516     1.6889     5.4201     0.8135     3.6917     2.9752 
   H  26    1.6889     2.2064     4.6496     1.6022     2.9752     2.3120 
   H  27    5.3995     6.1882     1.0001     6.4222     2.0484     2.7952 
   H  28    4.3418     5.1263     1.4674     5.4201     1.1541     1.7992 
   H  29    2.3980     2.2859     6.4222     1.0000     4.7740     4.0920 
   H  30    2.9097     2.4959     7.4443     1.4674     5.7400     5.0188 
   H  31    2.7951     2.0484     8.0643     2.8736     6.1882     5.3995 
   H  32    7.1101     7.9028     1.8396     7.8102     3.6870     4.4691 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    5.7400     5.0188     0.0000 
   H  28    4.7740     4.0920     1.0739     0.0000 
   H  29    1.1540     1.7992     6.8179     5.8837     0.0000 
   H  30    2.0484     2.7952     7.7883     6.8179     1.0739     0.0000 
   H  31    3.5651     4.2080     8.0021     6.9282     3.6739     3.2380 
   H  32    7.0291     6.2361     2.3716     3.2400     7.9373     8.9941 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    9.8680     0.0000 



ATOMIC CHARGES
   S   1   -0.0930579156
   S   2   -0.0930579156
   O   3   -0.4795340977
   O   4   -0.4795340977
   O   5   -0.2492538684
   O   6   -0.2492538684
   N   7   -0.3183792613
   N   8   -0.3183792613
   C   9   -0.0175542033
   C  10   -0.0175542033
   C  11    0.1040110614
   C  12    0.1040110614
   C  13    0.0058502626
   C  14    0.0058502626
   C  15    0.3217399565
   C  16    0.3217399565
   H  17    0.0293635085
   H  18    0.0293635085
   H  19    0.0293635085
   H  20    0.0293635085
   H  21    0.0574126341
   H  22    0.0574126341
   H  23    0.0385120019
   H  24    0.0385120019
   H  25    0.0385120019
   H  26    0.0385120019
   H  27    0.1189556043
   H  28    0.1189556043
   H  29    0.1189556043
   H  30    0.1189556043
   H  31    0.2951032024
   H  32    0.2951032024


BOND ANGLES
   2    1   13   S3   S3   C3    120.001
   1    2   14   S3   S3   C3    120.001
  15    3   32   C2   O3   HO    120.002
  16    4   31   C2   O3   HO    119.998
  12    7   27   C3   N3   HC    119.998
  12    7   28   C3   N3   HC    120.000
  27    7   28   HC   N3   HC    120.002
  11    8   29   C3   N3   HC    119.998
  11    8   30   C3   N3   HC    120.001
  29    8   30   HC   N3   HC    120.002
  12    9   13   C3   C3   C3    119.998
  12    9   17   C3   C3   HC    160.004
  12    9   18   C3   C3   HC     79.995
  13    9   17   C3   C3   HC     79.998
  13    9   18   C3   C3   HC    160.007
  17    9   18   HC   C3   HC     80.009
  11   10   14   C3   C3   C3    120.001
  11   10   19   C3   C3   HC    159.996
  11   10   20   C3   C3   HC     79.997
  14   10   19   C3   C3   HC     80.004
  14   10   20   C3   C3   HC    160.002
  19   10   20   HC   C3   HC     79.999
   8   11   10   N3   C3   C3    120.001
   8   11   16   N3   C3   C2    120.001
   8   11   22   N3   C3   HC     60.002
  10   11   16   C3   C3   C2    119.998
  10   11   22   C3   C3   HC     59.998
  16   11   22   C2   C3   HC    179.974
   7   12    9   N3   C3   C3    119.998
   7   12   15   N3   C3   C2    120.001
   7   12   21   N3   C3   HC     60.002
   9   12   15   C3   C3   C2    120.001
   9   12   21   C3   C3   HC    179.974
  15   12   21   C2   C3   HC     59.999
   1   13    9   S3   C3   C3    119.998
   1   13   23   S3   C3   HC    160.004
   1   13   24   S3   C3   HC     79.997
   9   13   23   C3   C3   HC     79.998
   9   13   24   C3   C3   HC    160.005
  23   13   24   HC   C3   HC     80.007
   2   14   10   S3   C3   C3    120.001
   2   14   25   S3   C3   HC    159.996
   2   14   26   S3   C3   HC     79.997
  10   14   25   C3   C3   HC     80.004
  10   14   26   C3   C3   HC    160.002
  25   14   26   HC   C3   HC     79.999
   3   15    5   O3   C2   O2    120.001
   3   15   12   O3   C2   C3    120.001
   5   15   12   O2   C2   C3    119.999
   4   16    6   O3   C2   O2    120.001
   4   16   11   O3   C2   C3    120.001
   6   16   11   O2   C2   C3    119.998


TORSION ANGLES
  13    1    2   14    179.974
   2    1   13    9    179.974
   2    1   13   23      0.026
   2    1   13   24      0.026
   1    2   14   10    179.974
   1    2   14   25      0.026
   1    2   14   26      0.026
  32    3   15    5      0.026
  32    3   15   12    179.974
  31    4   16    6      0.026
  31    4   16   11    179.974
  27    7   12    9    179.974
  27    7   12   15      0.026
  27    7   12   21      0.026
  28    7   12    9      0.026
  28    7   12   15    179.974
  28    7   12   21    179.974
  29    8   11   10      0.026
  29    8   11   16    179.974
  29    8   11   22      0.026
  30    8   11   10    179.974
  30    8   11   16      0.026
  30    8   11   22    179.974
  13    9   12    7      0.026
  13    9   12   15    179.974
  13    9   12   21    180.000
  17    9   12    7    179.974
  17    9   12   15      0.026
  17    9   12   21    180.000
  18    9   12    7    179.974
  18    9   12   15      0.026
  18    9   12   21    180.000
  12    9   13    1    179.974
  12    9   13   23      0.026
  12    9   13   24      0.026
  17    9   13    1      0.026
  17    9   13   23    179.974
  17    9   13   24    179.974
  18    9   13    1      0.026
  18    9   13   23    179.974
  18    9   13   24    179.974
  14   10   11    8      0.026
  14   10   11   16    179.974
  14   10   11   22      0.026
  19   10   11    8    179.974
  19   10   11   16      0.026
  19   10   11   22    179.974
  20   10   11    8    179.974
  20   10   11   16      0.026
  20   10   11   22    179.974
  11   10   14    2    179.974
  11   10   14   25      0.026
  11   10   14   26      0.026
  19   10   14    2      0.026
  19   10   14   25    179.974
  19   10   14   26    179.974
  20   10   14    2      0.026
  20   10   14   25    179.974
  20   10   14   26    179.974
   8   11   16    4    179.974
   8   11   16    6      0.026
  10   11   16    4      0.026
  10   11   16    6    179.974
  22   11   16    4      0.026
  22   11   16    6    179.974
   7   12   15    3      0.026
   7   12   15    5    179.974
   9   12   15    3    179.974
   9   12   15    5      0.026
  21   12   15    3      0.026
  21   12   15    5    179.974


CHIRAL ATOMS
  21   12   15    5    179.974
  21   12   15    5    179.974