4-tert-butyl-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 807564
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: s1c(nc(c1)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C8H11NOS/c1-8(2,3)6-5-11-7(4-10)9-6/h4-5H,1-3H3
• InChIKey: ZSICFKHOZSNTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-tert-butyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-TERT-BUTYL-1,3-THIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.941682
• LogD (pH = 7.4): 2.9416852
• Log P: 2.9416852
• Molar Refractivity: 45.6083 cm^3
• Polarizability: 17.31798 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%