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

• ChemBase ID: 262024
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: n1c(scc1CC#N)C(C)C
• Canonical SMILES: CC(c1scc(n1)CC#N)C
• InChI: InChI=1S/C8H10N2S/c1-6(2)8-10-7(3-4-9)5-11-8/h5-6H,3H2,1-2H3
• InChIKey: WSXLBWKWELAHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913053
• PubChem SID: 164317934
• PubChem CID: 45791957

CALCULATED PROPERTIES

• Acid pKa: 11.161836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0800476
• LogD (pH = 7.4): 2.080096
• Log P: 2.080173
• Molar Refractivity: 44.8234 cm^3
• Polarizability: 17.081198 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%