2-methyl-4-(thiophen-2-yl)butan-2-ol

• ChemBase ID: 29857
• Molecular Formular: C9H14OS
• Molecular Mass: 170.27186
• Monoisotopic Mass: 170.07653607
• SMILES: c1(cccs1)CCC(O)(C)C
• Canonical SMILES: CC(CCc1cccs1)(O)C
• InChI: InChI=1S/C9H14OS/c1-9(2,10)6-5-8-4-3-7-11-8/h3-4,7,10H,5-6H2,1-2H3
• InChIKey: BXDUZUOSPFRPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(thiophen-2-yl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(thiophen-2-yl)butan-2-ol
• Synonyms: 2-Methyl-4-(thiophen-2-yl)butan-2-ol

Database IDs

• MDL Number: MFCD11052313
• PubChem SID: 160993164
• PubChem CID: 32639827

CALCULATED PROPERTIES

• Acid pKa: 15.383676
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.549159
• LogD (pH = 7.4): 2.549159
• Log P: 2.549159
• Molar Refractivity: 48.3308 cm^3
• Polarizability: 18.721914 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%