Basic information
- CAS
174842-59-2- Standard SMILES
CCCC(=O)C1=C(SCC)CC(C)(C)CC1=O- InChIKey
HSBHRTIMJLNKLC-UHFFFAOYSA-N- Molecular formula
- C14H22O2S
- Average molar mass
- 254.39 g/mol
- Monoisotopic mass
- 254.13405111
Names & identifiers
- Preferred name
- 2-Butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
- IUPAC
- 2-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
Names & synonyms
174842-59-22-butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one2-BUTYRYL-3-(ETHYLTHIO)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE2-BUTANOYL-3-(ETHYLSULFANYL)-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONECHEMBRDG-BB 5220116CCG-5103ZINC00287417CBMicro_016411Cambridge id 5220116DTXSID70354981STL563356AKOS030510602
Show more names
BIM-0016320.P001AB00075722-01SR-01000199222SR-01000199222-12-butyryl-3-(ethylthio)-5,5-dimethylcyclohex-2-enone
Database identifiers
- CAS
174842-59-2- PubChem CID
- 788397
- DTXSID
DTXSID70354981
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 353
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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