1-(furan-2-yl)ethane-1-thiol

• ChemBase ID: 266066
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: c1(occc1)C(S)C
• Canonical SMILES: CC(c1ccco1)S
• InChI: InChI=1S/C6H8OS/c1-5(8)6-3-2-4-7-6/h2-5,8H,1H3
• InChIKey: PIIMQPHZYYVEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)ethane-1-thiol
• IUPAC Traditional name: 1-(furan-2-yl)ethanethiol
• Synonyms: 1-(furan-2-yl)ethane-1-thiol

Database IDs

• MDL Number: MFCD10694314
• PubChem SID: 164321976
• PubChem CID: 526185

CALCULATED PROPERTIES

• Acid pKa: 9.608805
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7523241
• LogD (pH = 7.4): 1.7498716
• Log P: 1.7523555
• Molar Refractivity: 35.8384 cm^3
• Polarizability: 13.928045 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%