S-[(2,6-dioxocyclohexyl)methyl] ethanethioate
Basic information
- CAS
23853-45-4- Standard SMILES
CC(=O)SCC1C(=O)CCCC1=O- InChIKey
NIUCHIULPUGPSJ-UHFFFAOYSA-N- Molecular formula
- C9H12O3S
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.05071541
Names & identifiers
- Preferred name
- S-[(2,6-dioxocyclohexyl)methyl] ethanethioate
- IUPAC
- S-[(2,6-dioxocyclohexyl)methyl] ethanethioate
Names & synonyms
23853-45-4S-[(2,6-dioxocyclohexyl)methyl] ethanethioateNSC280653DTXSID20314090NSC-280653
Database identifiers
- CAS
23853-45-4- PubChem CID
- 322584
- DTXSID
DTXSID20314090
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 231
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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