2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 312625
• Molecular Formular: C10H14OS
• Molecular Mass: 182.28256
• Monoisotopic Mass: 182.07653607
• SMILES: c1(ccc(cc1)C)CSCCO
• Canonical SMILES: OCCSCc1ccc(cc1)C
• InChI: InChI=1S/C10H14OS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,11H,6-8H2,1H3
• InChIKey: BSJMWJZAXPXXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}ethanol
• Synonyms: 2-[(4-methylbenzyl)thio]ethanol

Database IDs

• CAS Number: 89040-08-4
• MDL Number: MFCD02755211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4079087
• LogD (pH = 7.4): 2.4079087
• Log P: 2.4079087
• Molar Refractivity: 55.0902 cm^3
• Polarizability: 21.308193 Å^3
• Polar Surface Area: 20.23 Å^2