2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetonitrile

• ChemBase ID: 261431
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: n1c(sc(c1CC)C)CC#N
• Canonical SMILES: N#CCc1nc(c(s1)C)CC
• InChI: InChI=1S/C8H10N2S/c1-3-7-6(2)11-8(10-7)4-5-9/h3-4H2,1-2H3
• InChIKey: JWJKSHINBUOCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetonitrile
• Synonyms: 2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09933769
• PubChem SID: 164317341
• PubChem CID: 24695206

CALCULATED PROPERTIES

• Acid pKa: 11.317023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.182941
• LogD (pH = 7.4): 2.1829937
• Log P: 2.1830475
• Molar Refractivity: 45.3052 cm^3
• Polarizability: 17.003212 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%