Basic information
- CAS
905264-95-1- Standard SMILES
CCSC(C)CC(=O)CCC(=O)OC- InChIKey
YYDJQDQNNCZBFL-UHFFFAOYSA-N- Molecular formula
- C10H18O3S
- Average molar mass
- 218.32 g/mol
- Monoisotopic mass
- 218.09766561
Names & identifiers
- Preferred name
- Heptanoic acid, 6-(ethylthio)-4-oxo-, methyl ester
- IUPAC
- methyl 6-ethylsulfanyl-4-oxoheptanoate
Names & synonyms
905264-95-1Heptanoic acid, 6-(ethylthio)-4-oxo-, methyl esterMETHYL 6-(ETHYLSULFANYL)-4-OXOHEPTANOATEDTXSID00469714
Database identifiers
- CAS
905264-95-1- PubChem CID
- 11629908
- DTXSID
DTXSID00469714- Nikkaji
- J2.649.402H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 192
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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