4-methyl-2-(2-methylpropyl)-1,3-thiazole

• ChemBase ID: 795808
• Molecular Formular: C8H13NS
• Molecular Mass: 155.26052
• Monoisotopic Mass: 155.07687042
• SMILES: s1c(nc(c1)C)CC(C)C
• Canonical SMILES: CC(Cc1scc(n1)C)C
• InChI: InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3
• InChIKey: JBUCYVMFLWLDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-methylpropyl)-1,3-thiazole
• IUPAC Traditional name: 4-methyl-2-(2-methylpropyl)-1,3-thiazole
• Synonyms: 2-Isobutyl-4-Methylthiazole

Database IDs

• CAS Number: 61323-24-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.316018
• LogD (pH = 7.4): 2.3185647
• Log P: 2.318597
• Molar Refractivity: 44.0751 cm^3
• Polarizability: 17.140047 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%