2-isocyanato-1,3-thiazole

• ChemBase ID: 806707
• Molecular Formular: C4H2N2OS
• Molecular Mass: 126.13648
• Monoisotopic Mass: 125.98878369
• SMILES: s1c(ncc1)N=C=O
• Canonical SMILES: O=C=Nc1nccs1
• InChI: InChI=1S/C4H2N2OS/c7-3-6-4-5-1-2-8-4/h1-2H
• InChIKey: MXJQJCACXRHPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3-thiazole
• IUPAC Traditional name: 2-isocyanato-1,3-thiazole
• Synonyms: 2-ISOCYANATO-THIAZOLE

Database IDs

• CAS Number: 71189-23-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2258439
• LogD (pH = 7.4): 1.2258443
• Log P: 1.2258443
• Molar Refractivity: 29.8117 cm^3
• Polarizability: 10.580806 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%