2-(ethylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 113415
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(nc2c([nH]1)cccc2)SCC
• Canonical SMILES: CCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: UGCOPUIBNABIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(ethylsulfanyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Ethylthio)-1H-benzimidazole

Database IDs

• CAS Number: 14610-11-8
• MDL Number: MFCD00223154
• PubChem SID: 162097985
• PubChem CID: 720878

CALCULATED PROPERTIES

• Acid pKa: 10.481625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8017266
• LogD (pH = 7.4): 2.824384
• Log P: 2.8250012
• Molar Refractivity: 51.9985 cm^3
• Polarizability: 21.438362 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.76

Product Information

• Purity: 95+%