3-(tert-butylsulfanyl)propan-1-ol

• ChemBase ID: 246913
• Molecular Formular: C7H16OS
• Molecular Mass: 148.26634
• Monoisotopic Mass: 148.09218613
• SMILES: C(SCCCO)(C)(C)C
• Canonical SMILES: OCCCSC(C)(C)C
• InChI: InChI=1S/C7H16OS/c1-7(2,3)9-6-4-5-8/h8H,4-6H2,1-3H3
• InChIKey: GDDMGWCYODCSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfanyl)propan-1-ol
• IUPAC Traditional name: 3-(tert-butylsulfanyl)propan-1-ol
• Synonyms: 3-(tert-butylsulfanyl)propan-1-ol

Database IDs

• MDL Number: MFCD12178179
• PubChem SID: 164302823
• PubChem CID: 12300962

CALCULATED PROPERTIES

• Acid pKa: 15.947266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.232285
• LogD (pH = 7.4): 1.232285
• Log P: 1.232285
• Molar Refractivity: 44.0518 cm^3
• Polarizability: 17.30553 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%