2-bromo-3-(methylsulfanyl)pyridine

• ChemBase ID: 310144
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: c1(ncccc1SC)Br
• Canonical SMILES: CSc1cccnc1Br
• InChI: InChI=1S/C6H6BrNS/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3
• InChIKey: QDUBYPZLIZYQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(methylsulfanyl)pyridine
• IUPAC Traditional name: 2-bromo-3-(methylsulfanyl)pyridine
• Synonyms: 2-bromo-3-(methylthio)pyridine

Database IDs

• CAS Number: 884863-17-6
• MDL Number: MFCD14702661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.358054
• LogD (pH = 7.4): 2.3580651
• Log P: 2.3580651
• Molar Refractivity: 45.125 cm^3
• Polarizability: 17.18643 Å^3
• Polar Surface Area: 12.89 Å^2