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

• ChemBase ID: 251226
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: n1(c(nc(c1C)C)S)CC1OCCC1
• Canonical SMILES: Cc1nc(n(c1C)CC1CCCO1)S
• InChI: InChI=1S/C10H16N2OS/c1-7-8(2)12(10(14)11-7)6-9-4-3-5-13-9/h9H,3-6H2,1-2H3,(H,11,14)
• InChIKey: FZABHEWHHBCRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06386702
• PubChem SID: 164307136
• PubChem CID: 2998943

CALCULATED PROPERTIES

• Acid pKa: 8.2605715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2170396
• LogD (pH = 7.4): 1.5432916
• Log P: 1.6054295
• Molar Refractivity: 59.3885 cm^3
• Polarizability: 22.826435 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%