3-methyl-1-(phenylsulfanyl)butan-2-ol

• ChemBase ID: 247880
• Molecular Formular: C11H16OS
• Molecular Mass: 196.30914
• Monoisotopic Mass: 196.09218613
• SMILES: S(CC(C(C)C)O)c1ccccc1
• Canonical SMILES: OC(C(C)C)CSc1ccccc1
• InChI: InChI=1S/C11H16OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3
• InChIKey: JYKAAQDFSNKNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(phenylsulfanyl)butan-2-ol
• IUPAC Traditional name: 3-methyl-1-(phenylsulfanyl)butan-2-ol
• Synonyms: 3-methyl-1-(phenylsulfanyl)butan-2-ol

Database IDs

• MDL Number: MFCD21128120
• PubChem SID: 164303790
• PubChem CID: 12562878

CALCULATED PROPERTIES

• Acid pKa: 14.584293
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9557457
• LogD (pH = 7.4): 2.9557457
• Log P: 2.9557457
• Molar Refractivity: 58.7268 cm^3
• Polarizability: 23.215721 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%