4-methylpentane-1-thiol

• ChemBase ID: 247508
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: SCCCC(C)C
• Canonical SMILES: SCCCC(C)C
• InChI: InChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
• InChIKey: DOCWCRVSOQKFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentane-1-thiol
• IUPAC Traditional name: 4-methylpentane-1-thiol
• Synonyms: 4-methylpentane-1-thiol

Database IDs

• MDL Number: MFCD18970785
• PubChem SID: 164303418
• PubChem CID: 521471

CALCULATED PROPERTIES

• Acid pKa: 10.200736
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7882712
• LogD (pH = 7.4): 2.787642
• Log P: 2.788279
• Molar Refractivity: 37.3131 cm^3
• Polarizability: 14.860997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%