3-bromo-5-(methylsulfanyl)pyridine

• ChemBase ID: 87845
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: n1cc(cc(c1)SC)Br
• Canonical SMILES: CSc1cc(Br)cnc1
• InChI: InChI=1S/C6H6BrNS/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3
• InChIKey: AKFNVEXSYXJWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-bromo-5-(methylsulfanyl)pyridine
• Synonyms: 3-Bromo-5-(methylthio)pyridine 95%

Database IDs

• CAS Number: 142137-18-6
• MDL Number: MFCD08689537
• PubChem SID: 162074885
• PubChem CID: 22390359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1517653
• LogD (pH = 7.4): 2.1525333
• Log P: 2.152543
• Molar Refractivity: 44.2828 cm^3
• Polarizability: 17.131739 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant