2-(2-tert-butyl-1,3-thiazol-4-yl)acetonitrile

• ChemBase ID: 244697
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: c1(nc(cs1)CC#N)C(C)(C)C
• Canonical SMILES: N#CCc1csc(n1)C(C)(C)C
• InChI: InChI=1S/C9H12N2S/c1-9(2,3)8-11-7(4-5-10)6-12-8/h6H,4H2,1-3H3
• InChIKey: JTNULISILMEPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butyl-1,3-thiazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(2-tert-butyl-1,3-thiazol-4-yl)acetonitrile
• Synonyms: 2-(2-tert-butyl-1,3-thiazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD17250999
• PubChem SID: 164300607
• PubChem CID: 62929485

CALCULATED PROPERTIES

• Acid pKa: 11.142995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6360893
• LogD (pH = 7.4): 2.6361074
• Log P: 2.6361873
• Molar Refractivity: 49.3244 cm^3
• Polarizability: 18.916676 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%