1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 113461
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)S
• Canonical SMILES: CC(n1c(S)nc2c1cccc2)C
• InChI: InChI=1S/C10H12N2S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-7H,1-2H3,(H,11,13)
• InChIKey: BIYKMLUIQQIMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-isopropyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-isopropyl-1H-benzimidazole-2-thiol; 1-Isopropyl-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 2416-65-1
• MDL Number: MFCD02180803
• PubChem SID: 162097909
• PubChem CID: 720070

CALCULATED PROPERTIES

• Acid pKa: 8.36401
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0109706
• LogD (pH = 7.4): 2.9907002
• Log P: 3.0340202
• Molar Refractivity: 56.5157 cm^3
• Polarizability: 23.197721 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Partition Coefficient: 3.337
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%; 95+%