[2-(methylsulfanyl)phenyl]methanol

• ChemBase ID: 249039
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(c(SC)cccc1)CO
• Canonical SMILES: CSc1ccccc1CO
• InChI: InChI=1S/C8H10OS/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3
• InChIKey: CYHMKGIVLYBEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00196825
• PubChem SID: 164304949
• PubChem CID: 3551404

CALCULATED PROPERTIES

• Acid pKa: 14.838244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8341132
• LogD (pH = 7.4): 1.8341131
• Log P: 1.8341132
• Molar Refractivity: 45.6328 cm^3
• Polarizability: 17.673462 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%