1,3-thiazole-2-carbonitrile

• ChemBase ID: 66879
• Molecular Formular: C4H2N2S
• Molecular Mass: 110.13708
• Monoisotopic Mass: 109.99386907
• SMILES: s1c(ncc1)C#N
• Canonical SMILES: N#Cc1nccs1
• InChI: InChI=1S/C4H2N2S/c5-3-4-6-1-2-7-4/h1-2H
• InChIKey: ZIRGWUZHKJDYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-carbonitrile
• IUPAC Traditional name: 1,3-thiazole-2-carbonitrile
• Synonyms: 2-Cyanothiazole

Database IDs

• CAS Number: 1452-16-0
• MDL Number: MFCD09702472
• PubChem SID: 162032615
• PubChem CID: 15111480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8656797
• LogD (pH = 7.4): 0.8656797
• Log P: 0.8656797
• Molar Refractivity: 26.4652 cm^3
• Polarizability: 10.008134 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%