2-[(furan-2-ylmethyl)sulfanyl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 95914
• Molecular Formular: C11H8F3NOS
• Molecular Mass: 259.2475296
• Monoisotopic Mass: 259.02786954
• SMILES: n1c(ccc(c1)C(F)(F)F)SCc1ccco1
• Canonical SMILES: FC(c1ccc(nc1)SCc1ccco1)(F)F
• InChI: InChI=1S/C11H8F3NOS/c12-11(13,14)8-3-4-10(15-6-8)17-7-9-2-1-5-16-9/h1-6H,7H2
• InChIKey: SEZXRVIMNNKJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)sulfanyl]-5-(trifluoromethyl)pyridine
• Synonyms: 2-[(2-furylmethyl)thio]-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00178188
• PubChem SID: 162082563
• PubChem CID: 2780633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.380873
• LogD (pH = 7.4): 3.3811276
• Log P: 3.381131
• Molar Refractivity: 60.1539 cm^3
• Polarizability: 21.956888 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true