2-(5-methylthiophen-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 242358
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: c1(nc2c([nH]1)cccc2)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H10N2S/c1-8-6-7-11(15-8)12-13-9-4-2-3-5-10(9)14-12/h2-7H,1H3,(H,13,14)
• InChIKey: VKEYVDPRFIYFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(5-methylthiophen-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD01223796
• PubChem SID: 164298268
• PubChem CID: 870214

CALCULATED PROPERTIES

• Acid pKa: 10.802699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.663387
• LogD (pH = 7.4): 3.706549
• Log P: 3.707283
• Molar Refractivity: 72.0163 cm^3
• Polarizability: 25.38414 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 4.068

Product Information

• Purity: 95%