Basic information
- CAS
66132-81-8- Standard SMILES
CCCCOC(=O)CSc1ccccc1- InChIKey
MPGIAEVWEVYNKM-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- (Phenylthio)acetic acid, butyl ester
- IUPAC
- butyl 2-phenylsulfanylacetate
Names & synonyms
(Phenylthio)acetic acid, butyl ester66132-81-8Acetic acid, 2-(phenylthio)-, butyl ester2-(Phenylthio)acetic acid butyl esterButyl (phenylsulfanyl)acetateDTXSID80216329MPGIAEVWEVYNKM-UHFFFAOYSA-NAKOS008951730
Database identifiers
- CAS
66132-81-8- PubChem CID
- 181774
- DTXSID
DTXSID80216329- Nikkaji
- J699.787B
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
LogP3.26
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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