2,3-Dimethoxy-5-(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Basic information
- CAS
69241-94-7- Standard SMILES
COC1=C(OC)C(=O)C(Sc2ccccc2)=CC1=O- InChIKey
KPLFMWZEMRYCLW-UHFFFAOYSA-N- Molecular formula
- C14H12O4S
- Average molar mass
- 276.31 g/mol
- Monoisotopic mass
- 276.04563003
Names & identifiers
- Preferred name
- 2,3-Dimethoxy-5-(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2,3-dimethoxy-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
Names & synonyms
69241-94-7NSC2700372,3-Dimethoxy-5-(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dioneDTXSID20313422NSC-2700372,4-dione, 2,3-dimethoxy-5-(phenylthio)-
Database identifiers
- CAS
69241-94-7- PubChem CID
- 320901
- DTXSID
DTXSID20313422- Nikkaji
- J935.489A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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