1-(oxolan-2-ylmethyl)-5-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 252894
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: n1(c(ncc1c1ccccc1)S)CC1OCCC1
• Canonical SMILES: Sc1ncc(n1CC1CCCO1)c1ccccc1
• InChI: InChI=1S/C14H16N2OS/c18-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-17-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,18)
• InChIKey: BIUAMWCDKXCANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-5-phenylimidazole-2-thiol
• Synonyms: 5-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD08691215
• PubChem SID: 164308804
• PubChem CID: 16227492

CALCULATED PROPERTIES

• Acid pKa: 8.2626295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7300432
• LogD (pH = 7.4): 2.786453
• Log P: 2.8417246
• Molar Refractivity: 74.661 cm^3
• Polarizability: 30.257875 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%