1-ethyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 11182
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(nc2c(n1CC)cccc2)S
• Canonical SMILES: CCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C9H10N2S/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: UAVKJJWZLWPSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-ethyl-1H-benzimidazole-2-thiol; 1-Ethyl-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 39573-31-4
• MDL Number: MFCD02731404
• PubChem SID: 160974489
• PubChem CID: 755555

CALCULATED PROPERTIES

• Acid pKa: 8.315895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.593083
• LogD (pH = 7.4): 2.5693564
• Log P: 2.6174452
• Molar Refractivity: 52.0969 cm^3
• Polarizability: 21.350853 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 2.875
• Hydrophobicity(logP): 2.943

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%