Basic information
- CAS
68160-36-1- Standard SMILES
COC1=C(OC)C(=O)C(SCCCc2ccccc2)=C(Cl)C1=O- InChIKey
IMZUUIBBWBYOLG-UHFFFAOYSA-N- Molecular formula
- C17H17ClO4S
- Average molar mass
- 352.8 g/mol
- Monoisotopic mass
- 352.0536079
Names & identifiers
- Preferred name
- 2-Chloro-5,6-dimethoxy-3-(3-phenylpropylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-chloro-5,6-dimethoxy-3-(3-phenylpropylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Names & synonyms
68160-36-1NSC2654792-chloro-5,6-dimethoxy-3-(3-phenylpropylsulfanyl)cyclohexa-2,5-diene-1,4-dioneDTXSID00313006NSC-2654792,4-dione, 2-chloro-5,6-dimethoxy-3-[(3-phenylpropyl)thio]-2-Chloro-5,6-dimethoxy-3-[(3-phenylpropyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
Database identifiers
- CAS
68160-36-1- PubChem CID
- 319858
- DTXSID
DTXSID00313006
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 533
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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