Basic information
- CAS
68160-35-0- Standard SMILES
COC1=C(OC)C(=O)C(SCCC(C)C)=C(Cl)C1=O- InChIKey
IWWKYOAPXJBEOL-UHFFFAOYSA-N- Molecular formula
- C13H17ClO4S
- Average molar mass
- 304.79 g/mol
- Monoisotopic mass
- 304.0536079
Names & identifiers
- Preferred name
- 2-Chloro-5,6-dimethoxy-3-(3-methylbutylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-chloro-5,6-dimethoxy-3-(3-methylbutylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Names & synonyms
68160-35-0NSC2654692-chloro-5,6-dimethoxy-3-(3-methylbutylsulfanyl)cyclohexa-2,5-diene-1,4-dioneDTXSID00313001NSC 265469NSC-2654692,4-dione, 2-chloro-5,6-dimethoxy-3-[(3-methylbutyl)thio]-2-Chloro-5,6-dimethoxy-3-[(3-methylbutyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
Database identifiers
- CAS
68160-35-0- PubChem CID
- 319852
- DTXSID
DTXSID00313001
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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