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Molecule
Homocystine
CAS: 462-10-2 · C8H16N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 462-10-2
- Molecular Formula
- C8H16N2O4S2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
462-10-2
SMILES
NC(CCSSCCC(N)C(=O)O)C(=O)O
InChI Key
ZTVZLYBCZNMWCF-UHFFFAOYSA-N
InChI
InChI=1S/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)
Names and Synonyms
- Homocystine Common Name
- Butanoic acid, 4,4′-dithiobis[2-amino- Synonym
- Butyric acid, 4,4′-dithiobis[2-amino- Synonym
- 4,4′-Dithiobis[2-aminobutanoic acid] Synonym
- 4,4′-Dithiobis[2-aminobutyric acid] Synonym
- Homocystine Synonym
- NSC 11337 Synonym
- NSC 43122 Synonym
- (RS)-Homocystine Synonym
- 2-Azaniumyl-4-[(3-azaniumyl-3-carboxylatopropyl)disulfanyl]butanoate Synonym
- 2-Amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid 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=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-265 °C (decomp) | CAS Common Chemistry |
| Name | 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
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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.
