Basic information
- CAS
83768-87-0- Standard SMILES
C=CSCCC(N)C(=O)O- InChIKey
ZDASADFVRGVYFK-UHFFFAOYSA-N- Molecular formula
- C6H11NO2S
- Average molar mass
- 161.22 g/mol
- Monoisotopic mass
- 161.05104977
Names & identifiers
- Preferred name
- S-Vinyl-DL-homocysteine
- IUPAC
- 2-amino-4-ethenylsulfanylbutanoic acid
- English name
- VINTHIONINE
- Molecular formula
- C6H11NO2S
- Molecular weight
- 161.22
Names & synonyms
S-Vinyl-DL-homocysteine83768-87-0DL-HOMOCYSTEINE, S-ETHENYL-2-amino-4-ethenylsulfanylbutanoic acid10643C05D8CCRIS 1377UNII-10643C05D8S-VinylhomocysteineS-ethenyl-DL-homocysteineCHEMBL2000077SCHEMBL15320646NSC642477
Show more names
Homocysteine,S-ethenyl-
NSC-642477NCI60_014342Q27251121
Database identifiers
- CAS
83768-87-0- PubChem CID
- 55145
- ChEMBL
CHEMBL2000077- UNII
- 10643C05D8
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Boiling point
- 313.38 · 313.380±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.14 · 1.140 (estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 2.246 · 2.246±0.10(predicted)
- CAS DataBase Reference
- 83768 · 83768-87-0
- FDA UNII
- 10643 C05D8 · 10643C05D8
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…