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

• ChemBase ID: 278009
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: n1c(scc1CC#N)C(OCC)C
• Canonical SMILES: CC(c1nc(cs1)CC#N)OCC
• InChI: InChI=1S/C9H12N2OS/c1-3-12-7(2)9-11-8(4-5-10)6-13-9/h6-7H,3-4H2,1-2H3
• InChIKey: QVLQSSWQFMEBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982477
• PubChem SID: 164333919
• PubChem CID: 53621888

CALCULATED PROPERTIES

• Acid pKa: 10.83072
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.588099
• LogD (pH = 7.4): 1.5879406
• Log P: 1.5881015
• Molar Refractivity: 51.3179 cm^3
• Polarizability: 19.71835 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%