2-methyl-2-(methylsulfanyl)propan-1-ol

• ChemBase ID: 247039
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: C(SC)(CO)(C)C
• Canonical SMILES: OCC(SC)(C)C
• InChI: InChI=1S/C5H12OS/c1-5(2,4-6)7-3/h6H,4H2,1-3H3
• InChIKey: WABFZEAMBRXWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(methylsulfanyl)propan-1-ol
• IUPAC Traditional name: 2-methyl-2-(methylsulfanyl)propan-1-ol
• Synonyms: 2-methyl-2-(methylsulfanyl)propan-1-ol

Database IDs

• PubChem SID: 164302949
• PubChem CID: 12628027

CALCULATED PROPERTIES

• Acid pKa: 14.799469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9192953
• LogD (pH = 7.4): 0.91929525
• Log P: 0.9192953
• Molar Refractivity: 34.3886 cm^3
• Polarizability: 13.620037 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%