Basic information
- CAS
60264-07-5- Standard SMILES
CC(Sc1cccc[n+]1[O-])c1ccc(Br)cc1- InChIKey
YCASWRSWMPPGHU-UHFFFAOYSA-N- Molecular formula
- C13H12BrNOS
- Average molar mass
- 310.21 g/mol
- Monoisotopic mass
- 308.9823
Names & identifiers
- Preferred name
- 2-{[1-(4-Bromophenyl)ethyl]sulfanyl}-1-oxo-1lambda~5~-pyridine
- IUPAC
- 2-[1-(4-bromophenyl)ethylsulfanyl]-1-oxidopyridin-1-ium
Names & synonyms
60264-07-5SCHEMBL11737755DTXSID80711788YCASWRSWMPPGHU-UHFFFAOYSA-N2-{[1-(4-Bromophenyl)ethyl]sulfanyl}-1-oxo-1lambda~5~-pyridine2-(1-[4-bromophenyl]ethylthio)pyridine N-oxide2-(1-[4-bromophenyl]ethylthio)-pyridine N-oxide
Database identifiers
- CAS
60264-07-5- PubChem CID
- 54500435
- DTXSID
DTXSID80711788
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 233
Related reactions
3 records
Compound notes
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