1-tert-butyl-1H-imidazole-2-thiol

• ChemBase ID: 266919
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: n1(c(ncc1)S)C(C)(C)C
• Canonical SMILES: CC(n1ccnc1S)(C)C
• InChI: InChI=1S/C7H12N2S/c1-7(2,3)9-5-4-8-6(9)10/h4-5H,1-3H3,(H,8,10)
• InChIKey: FRRVIFJVQIOERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-tert-butylimidazole-2-thiol
• Synonyms: 1-tert-butyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10692574
• PubChem SID: 164322829
• PubChem CID: 12030030

CALCULATED PROPERTIES

• Acid pKa: 8.263332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6958307
• LogD (pH = 7.4): 1.8526105
• Log P: 1.9098687
• Molar Refractivity: 45.1982 cm^3
• Polarizability: 17.487553 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%