Basic information
- CAS
69241-87-8- Standard SMILES
COC1=C(OC)C(=O)C(SCc2ccc(Cl)cc2)=C(Cl)C1=O- InChIKey
XLLMBCYIAAJLLH-UHFFFAOYSA-N- Molecular formula
- C15H12Cl2O4S
- Average molar mass
- 359.2 g/mol
- Monoisotopic mass
- 357.9833354
Names & identifiers
- Preferred name
- 2-Chloro-3-{[(4-chlorophenyl)methyl]sulfanyl}-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-chloro-3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Names & synonyms
69241-87-8NSC266761DTXSID50313172NSC-2667612-Chloro-3-{[(4-chlorophenyl)methyl]sulfanyl}-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione2,4-dione, 2-chloro-3-[[(4-chlorophenyl)methyl]thio]-5,6-dimethoxy-
Database identifiers
- CAS
69241-87-8- PubChem CID
- 320236
- DTXSID
DTXSID50313172
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 534
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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