2-[4-(propan-2-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 285818
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: n1c(csc1CC#N)C(C)C
• Canonical SMILES: CC(c1csc(n1)CC#N)C
• InChI: InChI=1S/C8H10N2S/c1-6(2)7-5-11-8(10-7)3-4-9/h5-6H,3H2,1-2H3
• InChIKey: OGKJUDCGLAXSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-(4-isopropyl-1,3-thiazol-2-yl)acetonitrile
• Synonyms: 2-[4-(propan-2-yl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD10694275
• PubChem SID: 180671349
• PubChem CID: 43119799

CALCULATED PROPERTIES

• Acid pKa: 11.120988
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0801501
• LogD (pH = 7.4): 2.0800903
• Log P: 2.080173
• Molar Refractivity: 44.8234 cm^3
• Polarizability: 17.081053 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%