2-(tert-butylsulfanyl)ethan-1-ol

• ChemBase ID: 274118
• Molecular Formular: C6H14OS
• Molecular Mass: 134.23976
• Monoisotopic Mass: 134.07653607
• SMILES: C(SCCO)(C)(C)C
• Canonical SMILES: OCCSC(C)(C)C
• InChI: InChI=1S/C6H14OS/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3
• InChIKey: INULQKSPBVGHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(tert-butylsulfanyl)ethanol
• Synonyms: 2-(tert-butylsulfanyl)ethan-1-ol

Database IDs

• MDL Number: MFCD00015523
• PubChem SID: 164330028
• PubChem CID: 79379

CALCULATED PROPERTIES

• Acid pKa: 15.53959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0164179
• LogD (pH = 7.4): 1.0164179
• Log P: 1.0164179
• Molar Refractivity: 39.3404 cm^3
• Polarizability: 15.46317 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%