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

• ChemBase ID: 262921
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: n1c(scc1CC#N)CC
• Canonical SMILES: CCc1nc(cs1)CC#N
• InChI: InChI=1S/C7H8N2S/c1-2-7-9-6(3-4-8)5-10-7/h5H,2-3H2,1H3
• InChIKey: UUMUGPFHNVGYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195921
• PubChem SID: 164318831
• PubChem CID: 45792199

CALCULATED PROPERTIES

• Acid pKa: 11.180871
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5370259
• LogD (pH = 7.4): 1.5371126
• Log P: 1.5371866
• Molar Refractivity: 40.2489 cm^3
• Polarizability: 15.248059 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.936

Product Information

• Purity: 95%