1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 239176
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc2c(n1CC=C)cccc2)S
• Canonical SMILES: C=CCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C10H10N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h2-6H,1,7H2,(H,11,13)
• InChIKey: JTRIXERILCLYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-allyl-1H-benzimidazole-2-thiol

Database IDs

• CAS Number: 87216-53-3
• MDL Number: MFCD02677106
• PubChem SID: 164295086
• PubChem CID: 4189349

CALCULATED PROPERTIES

• Acid pKa: 8.321452
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9692502
• LogD (pH = 7.4): 2.9443944
• Log P: 2.991887
• Molar Refractivity: 56.511 cm^3
• Polarizability: 23.05079 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%