ST50993150
Basic information
- CAS
61380-87-8- Standard SMILES
CSc1cc(-c2ccc(Br)cc2)oc(=O)c1C#N- InChIKey
QLIZWGWIQMJGMB-UHFFFAOYSA-N- Molecular formula
- C13H8BrNO2S
- Average molar mass
- 322.18 g/mol
- Monoisotopic mass
- 320.94591
Names & identifiers
- Preferred name
- ST50993150
- IUPAC
- 6-(4-bromophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
Names & synonyms
61380-87-8ST50993150DTXSID10399179RefChem:381756DTXCID60350038CHEMBL1086286-(4-bromophenyl)-4-(methylsulfanyl)-2-oxo-2H-pyran-3-carbonitrileMFCD04000302AKOS0243622626-(4-bromophenyl)-4-methylthio-2-oxopyran-3-carbonitrile6-(4-Bromo-phenyl)-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile
Database identifiers
- CAS
61380-87-8- PubChem CID
- 4089059
- DTXSID
DTXSID10399179- ChEMBL
CHEMBL108628- Nikkaji
- J921.111J
Properties
Computed structural properties
- XLogP
- 3.3
- 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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