Basic information
- CAS
16883-50-4- Standard SMILES
C=CCOC(=O)C(C)S- InChIKey
UTIYASJLWJJSCY-UHFFFAOYSA-N- Molecular formula
- C6H10O2S
- Average molar mass
- 146.21 g/mol
- Monoisotopic mass
- 146.04015073
Names & identifiers
- Preferred name
- Prop-2-en-1-yl 2-sulfanylpropanoate
- IUPAC
- prop-2-enyl 2-sulfanylpropanoate
- English name
- 2-Mercaptopropionic acid allyl ester
- Molecular formula
- C6H10O2S
- Molecular weight
- 146.21
Names & synonyms
16883-50-4Prop-2-en-1-yl 2-sulfanylpropanoateDTXSID80338318RefChem:373858DTXCID90289403Propionic acid, 2-mercapto-, allyl esterprop-2-enyl 2-sulfanylpropanoateAllylester of 2-Mercaptopropionic acidAllyl 2-sulfanylpropanoate #SCHEMBL4672420SCHEMBL4672425UTIYASJLWJJSCY-UHFFFAOYSA-N
Show more names
2-Mercaptopropionic acid allyl esterPropanoic acid, 2-mercapto-, 2-propen-1-yl ester
Database identifiers
- CAS
16883-50-4- PubChem CID
- 548368
- DTXSID
DTXSID80338318- Nikkaji
- J103.194E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 112
Physicochemical properties
- Boiling point
- 204.6 · 204.6±15.0 °C(Predicted)
- Density
- 1.04 · 1.040±0.06 g/cm3(Predicted)
- pka
- 8.4 · 8.40±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…