[4-(tert-butylsulfanyl)phenyl]methanol

• ChemBase ID: 61597
• Molecular Formular: C11H16OS
• Molecular Mass: 196.30914
• Monoisotopic Mass: 196.09218613
• SMILES: S(C(C)(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)SC(C)(C)C
• InChI: InChI=1S/C11H16OS/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
• InChIKey: FWIQXERLOIUQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylsulfanyl)phenyl]methanol
• IUPAC Traditional name: [4-(tert-butylsulfanyl)phenyl]methanol
• Synonyms: [4-(tert-Butylsulfanyl)phenyl]methanol

Database IDs

• CAS Number: 500530-69-8
• MDL Number: MFCD18890812
• PubChem SID: 162027338
• PubChem CID: 11830367

CALCULATED PROPERTIES

• Acid pKa: 14.984112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5767388
• LogD (pH = 7.4): 2.5767388
• Log P: 2.5767388
• Molar Refractivity: 59.586 cm^3
• Polarizability: 23.209341 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%