2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 290435
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: CC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)C
• InChI: InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3
• InChIKey: BZFIPFGRXRRZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole
• Synonyms: 2-Isopropylthiazole

Database IDs

• CAS Number: 15679-10-4
• PubChem SID: 180675966
• PubChem CID: 85054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.995743
• LogD (pH = 7.4): 1.998589
• Log P: 1.9986254
• Molar Refractivity: 34.9085 cm^3
• Polarizability: 13.544961 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%