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

• ChemBase ID: 251942
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: n1c(csc1)CC#N
• Canonical SMILES: C(c1cscn1)C#N
• InChI: InChI=1S/C5H4N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1H2
• InChIKey: LEHFKMSSKUSKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02685630
• PubChem SID: 164307852
• PubChem CID: 2762565

CALCULATED PROPERTIES

• Acid pKa: 10.9338045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71358126
• LogD (pH = 7.4): 0.71345913
• Log P: 0.7135861
• Molar Refractivity: 31.1813 cm^3
• Polarizability: 11.669188 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%