1-(propan-2-yl)-1H-imidazole-2-thiol

• ChemBase ID: 252850
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: c1(n(ccn1)C(C)C)S
• Canonical SMILES: CC(n1ccnc1S)C
• InChI: InChI=1S/C6H10N2S/c1-5(2)8-4-3-7-6(8)9/h3-5H,1-2H3,(H,7,9)
• InChIKey: ZJKICUDDIHZLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-isopropylimidazole-2-thiol
• Synonyms: 1-isopropyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD08691183
• PubChem SID: 164308760
• PubChem CID: 12503265

CALCULATED PROPERTIES

• Acid pKa: 8.184902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4058553
• LogD (pH = 7.4): 1.5619916
• Log P: 1.629292
• Molar Refractivity: 40.56 cm^3
• Polarizability: 15.645853 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%