1-(2-methoxyethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116708
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)CCOC
• Canonical SMILES: COCCn1c(S)ncc1c1ccc(cc1)C
• InChI: InChI=1S/C13H16N2OS/c1-10-3-5-11(6-4-10)12-9-14-13(17)15(12)7-8-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,17)
• InChIKey: UPDJCKRWRZDJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-(2-methoxyethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986822
• PubChem SID: 162102037
• PubChem CID: 33678925

CALCULATED PROPERTIES

• Acid pKa: 8.328543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.772541
• LogD (pH = 7.4): 2.8413506
• Log P: 2.8895814
• Molar Refractivity: 72.491 cm^3
• Polarizability: 29.068907 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.024

Product Information

• Purity: 95+%