Basic information
- CAS
94835-61-7- Standard SMILES
CSc1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N- InChIKey
DSLIJABHAVBSDV-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO2S
- Average molar mass
- 277.73 g/mol
- Monoisotopic mass
- 276.9964274
Names & identifiers
- Preferred name
- ST50993149
- IUPAC
- 6-(4-chlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
Names & synonyms
94835-61-7ST50993149DTXSID90408152RefChem:381755DTXCID403590042H-Pyran-3-carbonitrile, 6-(4-chlorophenyl)-4-(methylthio)-2-oxo-6-(4-chlorophenyl)-4-(methylsulfanyl)-2-oxo-2H-pyran-3-carbonitrile6-(4-chlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrileCHEMBL326914MFCD02060040AKOS024362261AK-087/13659015
Show more names
6-(4-chlorophenyl)-4-methylthio-2-oxopyran-3-carbonitrile6-(4-Chloro-phenyl)-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile
Database identifiers
- CAS
94835-61-7- PubChem CID
- 5083385
- DTXSID
DTXSID90408152- ChEMBL
CHEMBL326914- Nikkaji
- J921.110A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 467
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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