4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

• ChemBase ID: 123543
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c1(nc(cs1)C)C(C#N)C(=O)CCl
• Canonical SMILES: Cc1csc(n1)C(C(=O)CCl)C#N
• InChI: InChI=1S/C8H7ClN2OS/c1-5-4-13-8(11-5)6(3-10)7(12)2-9/h4,6H,2H2,1H3
• InChIKey: PNGLQTHQSOANNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• Synonyms: 4-chloro-2-(4-methylthiazol-2-yl)-3-oxobutanenitrile; 4-chloro-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD06655579
• PubChem SID: 162217896
• PubChem CID: 4962145

CALCULATED PROPERTIES

• Acid pKa: 6.0168376
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3230699
• LogD (pH = 7.4): 0.04714832
• Log P: 1.4382991
• Molar Refractivity: 50.218 cm^3
• Polarizability: 19.111366 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%