3-{[(4-fluorophenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 307736
• Molecular Formular: C10H11FO2S
• Molecular Mass: 214.2565432
• Monoisotopic Mass: 214.04637881
• SMILES: C(=O)(CCSCc1ccc(F)cc1)O
• Canonical SMILES: OC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2S/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
• InChIKey: YZLXUAJXYSPKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}propanoic acid
• Synonyms: 3-[(4-fluorobenzyl)thio]propanoic acid

Database IDs

• CAS Number: 23912-15-4
• MDL Number: MFCD02317179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2291719
• LogD (pH = 7.4): -0.4706518
• Log P: 2.5981946
• Molar Refractivity: 54.6031 cm^3
• Polarizability: 20.965658 Å^3
• Polar Surface Area: 37.3 Å^2