2-(1λ4-thiophen-1-yl)ethan-1-ol

• ChemBase ID: 797053
• Molecular Formular: C6H9OS
• Molecular Mass: 129.20006
• Monoisotopic Mass: 129.03741091
• SMILES: C(C[S]1C=CC=C1)O
• Canonical SMILES: OCC[S]1C=CC=C1
• InChI: InChI=1S/C6H9OS/c7-3-6-8-4-1-2-5-8/h1-2,4-5,7H,3,6H2
• InChIKey: YZMUEFIXKWRRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1λ^4-thiophen-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1H-1λ^4-thiophen-1-yl)ethanol
• Synonyms: Thiopheneethanol

Database IDs

• CAS Number: 5402-55-1

CALCULATED PROPERTIES

• Acid pKa: 11.524169
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.004299606
• LogD (pH = 7.4): 0.004268739
• Log P: 0.0043
• Molar Refractivity: 37.9078 cm^3
• Polarizability: 14.978063 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%