1-(2,3-dimethylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116789
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1(c(ncc1)S)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ccnc1S
• InChI: InChI=1S/C11H12N2S/c1-8-4-3-5-10(9(8)2)13-7-6-12-11(13)14/h3-7H,1-2H3,(H,12,14)
• InChIKey: PQERDOPEWJNMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)imidazole-2-thiol
• Synonyms: 1-(2,3-dimethylphenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 17452-16-3
• MDL Number: MFCD06380334
• PubChem SID: 162101897
• PubChem CID: 4961772

CALCULATED PROPERTIES

• Acid pKa: 8.354345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0601032
• LogD (pH = 7.4): 3.1447358
• Log P: 3.1911
• Molar Refractivity: 71.5719 cm^3
• Polarizability: 24.03326 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.902
• Hydrophobicity(logP): 3.66

Product Information

• Purity: 95%; 95+%