3-bromo-2-(methylsulfanyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 290600
• Molecular Formular: C7H5BrF3NS
• Molecular Mass: 272.0855096
• Monoisotopic Mass: 270.92781683
• SMILES: FC(c1cnc(SC)c(Br)c1)(F)F
• Canonical SMILES: CSc1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NS/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
• InChIKey: PGEREEIUJMZQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(methylsulfanyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-(methylsulfanyl)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-(methylthio)-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1226808-64-5
• PubChem SID: 180676131
• PubChem CID: 53217398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6248379
• LogD (pH = 7.4): 3.624849
• Log P: 3.624849
• Molar Refractivity: 50.57 cm^3
• Polarizability: 18.67909 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%