1-(furan-2-ylmethyl)-1H-imidazole-2-thiol

• ChemBase ID: 115483
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(n(Cc2occc2)ccn1)S
• Canonical SMILES: Sc1nccn1Cc1ccco1
• InChI: InChI=1S/C8H8N2OS/c12-8-9-3-4-10(8)6-7-2-1-5-11-7/h1-5H,6H2,(H,9,12)
• InChIKey: NRZMYAMJWLAEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)imidazole-2-thiol
• Synonyms: 1-(2-furylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD00877646
• PubChem SID: 162100864
• PubChem CID: 14403246

CALCULATED PROPERTIES

• Acid pKa: 7.4549093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.424241
• LogD (pH = 7.4): 1.3751284
• Log P: 1.6406288
• Molar Refractivity: 48.3961 cm^3
• Polarizability: 18.43547 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.041

Product Information

• Purity: 95+%