(3-methylthiophen-2-yl)methanol

• ChemBase ID: 247879
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: c1(c(ccs1)C)CO
• Canonical SMILES: OCc1sccc1C
• InChI: InChI=1S/C6H8OS/c1-5-2-3-8-6(5)4-7/h2-3,7H,4H2,1H3
• InChIKey: UAQJEIWAMCLVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylthiophen-2-yl)methanol
• IUPAC Traditional name: (3-methylthiophen-2-yl)methanol
• Synonyms: (3-methylthiophen-2-yl)methanol

Database IDs

• CAS Number: 63826-56-2
• MDL Number: MFCD06202625
• PubChem SID: 164303789
• PubChem CID: 12875263

CALCULATED PROPERTIES

• Acid pKa: 14.676658
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6321988
• LogD (pH = 7.4): 1.6321988
• Log P: 1.6321988
• Molar Refractivity: 34.805 cm^3
• Polarizability: 13.204297 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%; 95+%