1-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thiol

• ChemBase ID: 233167
• Molecular Formular: C20H20N2OS
• Molecular Mass: 336.4506
• Monoisotopic Mass: 336.12963427
• SMILES: n1(c(nc(c1c1ccccc1)c1ccccc1)S)CC1OCCC1
• Canonical SMILES: Sc1nc(c(n1CC1CCCO1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N2OS/c24-20-21-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)22(20)14-17-12-7-13-23-17/h1-6,8-11,17H,7,12-14H2,(H,21,24)
• InChIKey: FQJBXCXAEHYUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-4,5-diphenylimidazole-2-thiol
• Synonyms: 4,5-diphenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD04635819
• PubChem SID: 164289077
• PubChem CID: 3386402

CALCULATED PROPERTIES

• Acid pKa: 8.418295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8602915
• LogD (pH = 7.4): 4.8364162
• Log P: 4.8748
• Molar Refractivity: 99.4252 cm^3
• Polarizability: 41.312057 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.663

Product Information

• Purity: 95%