Methyl 3-(phenylthio)propionate
Basic information
- CAS
22198-59-0- Standard SMILES
COC(=O)CCSc1ccccc1- InChIKey
QWFLXSYICHFNBN-UHFFFAOYSA-N- Molecular formula
- C10H12O2S
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.05580079
Names & identifiers
- Preferred name
- Methyl 3-(phenylthio)propionate
- IUPAC
- methyl 3-phenylsulfanylpropanoate
- English name
- Methyl 3-(phenylthio)propionate
- Molecular formula
- C10H12O2S
- Molecular weight
- 196.27
Names & synonyms
Methyl 3-(phenylthio)propionate22198-59-0methyl 3-(phenylthio)propanoatemethyl 3-phenylsulfanylpropanoateMETHYL 3-(PHENYLSULFANYL)PROPANOATEMFCD00025893NSC 509557NSC-509557propanoic acid, 3-(phenylthio)-, methyl esterW2QV4NNU2TSCHEMBL28897181DTXSID60944850
Show more names
QWFLXSYICHFNBN-UHFFFAOYSA-NMethyl beta-phenylmercaptopropionatemethyl 3-(phenylsulfanyl)-propionateNSC509557AKOS0089068173-(Phenylthio)propanoic acid, methyl esterInChI=1/C10H12O2S/c1-12-10(11)7-8-13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H
Database identifiers
- CAS
22198-59-0- PubChem CID
- 350367
- DTXSID
DTXSID60944850- UNII
- W2QV4NNU2T
- Nikkaji
- J646.402E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
LogP2.04
Physicochemical properties
- Boiling point
- 153.5 °C · 153.5 °C(Press: 12 Torr)
- Density
- 1.142 g/cm3 · 1.142 g/cm3
- FDA UNII
- 2 QV4NNU2T · W2QV4NNU2T
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Related reactions
5 records
Compound notes
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