S-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl] ethanethioate
Basic information
- CAS
23853-44-3- Standard SMILES
CC(=O)SCC1C(=O)CC(C)(C)CC1=O- InChIKey
HEFZLZFQRANIMD-UHFFFAOYSA-N- Molecular formula
- C11H16O3S
- Average molar mass
- 228.31 g/mol
- Monoisotopic mass
- 228.08201554
Names & identifiers
- Preferred name
- S-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl] ethanethioate
- IUPAC
- S-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl] ethanethioate
Names & synonyms
23853-44-3NSC280650S-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl] ethanethioateDTXSID10314089NSC-280650
Database identifiers
- CAS
23853-44-3- PubChem CID
- 322580
- DTXSID
DTXSID10314089
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 287
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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