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Molecule
Dl-Homocystine
CAS: 870-93-9 · C8H16N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870-93-9
- Molecular Formula
- C8H16N2O4S2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
870-93-9
SMILES
N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O
InChI Key
ZTVZLYBCZNMWCF-IOMOGOHMNA-N
InChI
InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/s2
Names and Synonyms
- Dl-Homocystine Common Name
- Butanoic acid, 4,4′-dithiobis[2-amino-, (2R,2′R)-rel- Synonym
- Butyric acid, 4,4′-dithiobis[2-amino-, DL- Synonym
- Butanoic acid, 4,4′-dithiobis[2-amino-, (R*,R*)-(±)- Synonym
- rel-(2R,2′R)-4,4′-Dithiobis[2-aminobutanoic acid] Synonym
- DL-Homocystine Synonym
- DL-4,4′-Dithiobis(2-aminobutyric acid) Synonym
- NSC 226570 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.35999999999996 g/mol | RDKit | |
| 268.346 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CCSSCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTVZLYBCZNMWCF-IOMOGOHMNA-N | CAS Common Chemistry |
| Name | DL-Homocystine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.028200000000000114 | RDKit |
| -0.0282 | RDKit | |
| Molar Refractivity | 65.37240000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 268.055148992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 268.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O4S2.
