1-(2,6-diethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116648
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1(c(ncc1)S)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1n1ccnc1S)CC
• InChI: InChI=1S/C13H16N2S/c1-3-10-6-5-7-11(4-2)12(10)15-9-8-14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16)
• InChIKey: JLVAHHHCJOGSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,6-diethylphenyl)imidazole-2-thiol
• Synonyms: 1-(2,6-diethylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD01938069
• PubChem SID: 162101638
• PubChem CID: 3037105

CALCULATED PROPERTIES

• Acid pKa: 8.418605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8533154
• LogD (pH = 7.4): 3.9431782
• Log P: 3.9837
• Molar Refractivity: 80.7739 cm^3
• Polarizability: 27.724812 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Partition Coefficient: 4.084
• Hydrophobicity(logP): 4.968

Product Information

• Purity: 95%; 95+%