1-(2-methylpropyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 61370
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)S
• Canonical SMILES: CC(Cn1c(S)nc2c1cccc2)C
• InChI: InChI=1S/C11H14N2S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)14/h3-6,8H,7H2,1-2H3,(H,12,14)
• InChIKey: PDEPCYZELSULEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2-methylpropyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-Isobutyl-1H-benzimidazole-2-thiol; 1-Isobutyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD02074359
• PubChem SID: 162027111
• PubChem CID: 755554

CALCULATED PROPERTIES

• Acid pKa: 8.410754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4809058
• LogD (pH = 7.4): 3.465792
• Log P: 3.5049405
• Molar Refractivity: 61.0925 cm^3
• Polarizability: 25.044716 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%