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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
Names and Synonyms:
Homocystine
Butanoic acid, 4,4′-dithiobis[2-amino-
Butyric acid, 4,4′-dithiobis[2-amino-
4,4′-Dithiobis[2-aminobutanoic acid]
4,4′-Dithiobis[2-aminobutyric acid]
Homocystine
NSC 11337
NSC 43122
(RS)-Homocystine
2-Azaniumyl-4-[(3-azaniumyl-3-carboxylatopropyl)disulfanyl]butanoate
2-Amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
Identifiers:
SMILES:
NC(CCSSCCC(N)C(=O)O)C(=O)O
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)
Key Properties
Melting Point
260-265 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.35999999999996 g/mol | RDKit | |
| 268.055148992 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.37240000000001 | RDKit |
