[2-(benzylsulfanyl)phenyl]methanol

• ChemBase ID: 247483
• Molecular Formular: C14H14OS
• Molecular Mass: 230.32536
• Monoisotopic Mass: 230.07653607
• SMILES: S(c1c(CO)cccc1)Cc1ccccc1
• Canonical SMILES: OCc1ccccc1SCc1ccccc1
• InChI: InChI=1S/C14H14OS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2
• InChIKey: JSUMKLFZCNFVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzylsulfanyl)phenyl]methanol
• IUPAC Traditional name: [2-(benzylsulfanyl)phenyl]methanol
• Synonyms: [2-(benzylsulfanyl)phenyl]methanol

Database IDs

• MDL Number: MFCD01830350
• PubChem SID: 164303393
• PubChem CID: 10977293

CALCULATED PROPERTIES

• Acid pKa: 14.832938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4548082
• LogD (pH = 7.4): 3.4548082
• Log P: 3.4548082
• Molar Refractivity: 70.2946 cm^3
• Polarizability: 27.301752 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%