2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 250982
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc2c([nH]1)cccc2)SCC=C
• Canonical SMILES: C=CCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2S/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10/h2-6H,1,7H2,(H,11,12)
• InChIKey: JHJHDEZWUNCTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole
• Synonyms: 2-(prop-2-en-1-ylsulfanyl)-1H-1,3-benzodiazole

Database IDs

• CAS Number: 51389-04-9
• MDL Number: MFCD00124393
• PubChem SID: 164306892
• PubChem CID: 1605100

CALCULATED PROPERTIES

• Acid pKa: 10.440806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1778572
• LogD (pH = 7.4): 3.1988173
• Log P: 3.199443
• Molar Refractivity: 56.4126 cm^3
• Polarizability: 23.055275 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.478

Product Information

• Purity: 95%