2-ethynyl-1,3-thiazole

• ChemBase ID: 814031
• Molecular Formular: C5H3NS
• Molecular Mass: 109.14902
• Monoisotopic Mass: 108.9986201
• SMILES: s1c(ncc1)C#C
• Canonical SMILES: C#Cc1nccs1
• InChI: InChI=1S/C5H3NS/c1-2-5-6-3-4-7-5/h1,3-4H
• InChIKey: CDFUVXUAFYQGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1,3-thiazole
• IUPAC Traditional name: 2-ethynyl-1,3-thiazole
• Synonyms: 2-ethynylthiazole

Database IDs

• CAS Number: 111600-85-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1603299
• LogD (pH = 7.4): 1.1604177
• Log P: 1.1604187
• Molar Refractivity: 25.9159 cm^3
• Polarizability: 10.698893 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%