(4-sulfanylphenyl)methanol

• ChemBase ID: 172765
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1c(ccc(c1)CO)S
• Canonical SMILES: OCc1ccc(cc1)S
• InChI: InChI=1S/C7H8OS/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
• InChIKey: XBKHQENGCLDART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfanylphenyl)methanol
• IUPAC Traditional name: (4-sulfanylphenyl)methanol
• Synonyms: 4-Mercapto-benzenemethanol; (4-Mercaptophenyl)methanol; 4-(Hydroxymethyl)thiophenol; 4-Mercaptobenzyl Alcohol, 90%

Database IDs

• CAS Number: 53339-53-0
• PubChem SID: 164228675
• PubChem CID: 4677905

CALCULATED PROPERTIES

• Acid pKa: 6.338936
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2426882
• LogD (pH = 7.4): 0.3576002
• Log P: 1.2991033
• Molar Refractivity: 40.8837 cm^3
• Polarizability: 15.825247 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 52-54°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Dimerizes Readily - Store Under Inert Atmosphere