2-{[(2-fluorophenyl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 312269
• Molecular Formular: C9H11FOS
• Molecular Mass: 186.2464432
• Monoisotopic Mass: 186.05146419
• SMILES: c1(c(F)cccc1)CSCCO
• Canonical SMILES: OCCSCc1ccccc1F
• InChI: InChI=1S/C9H11FOS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,11H,5-7H2
• InChIKey: DGXUBADSCVLMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]sulfanyl}ethanol
• Synonyms: 2-[(2-fluorobenzyl)thio]ethanol

Database IDs

• CAS Number: 89040-05-1
• MDL Number: MFCD04308180

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0371892
• LogD (pH = 7.4): 2.0371892
• Log P: 2.0371892
• Molar Refractivity: 50.2654 cm^3
• Polarizability: 19.19369 Å^3
• Polar Surface Area: 20.23 Å^2