S-phenyl 4-methylpent-3-enethioate
Basic information
- CAS
102496-83-3- Standard SMILES
CC(C)=CCC(=O)Sc1ccccc1- InChIKey
BUTWIHUHJUAXAB-UHFFFAOYSA-N- Molecular formula
- C12H14OS
- Average molar mass
- 206.31 g/mol
- Monoisotopic mass
- 206.07653624
Names & identifiers
- Preferred name
- S-phenyl 4-methylpent-3-enethioate
- IUPAC
- S-phenyl 4-methylpent-3-enethioate
Names & synonyms
102496-83-3S-phenyl 4-methylpent-3-enethioate3-Pentenethioic acid, 4-methyl-, S-phenyl esterPhenylthio 4-methylpent-3-enoateDTXSID80338535BUTWIHUHJUAXAB-UHFFFAOYSA-NS-Phenyl 4-methyl-3-pentenethioate #
Database identifiers
- CAS
102496-83-3- PubChem CID
- 549689
- DTXSID
DTXSID80338535- Nikkaji
- J861.591H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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