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

• ChemBase ID: 263366
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: n1c(scc1C=O)C(C)(C)C
• Canonical SMILES: O=Cc1csc(n1)C(C)(C)C
• InChI: InChI=1S/C8H11NOS/c1-8(2,3)7-9-6(4-10)5-11-7/h4-5H,1-3H3
• InChIKey: FRDJFHQNSCNWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09693924
• PubChem SID: 164319276
• PubChem CID: 16494973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9416583
• LogD (pH = 7.4): 2.941685
• Log P: 2.9416852
• Molar Refractivity: 45.6083 cm^3
• Polarizability: 17.3152 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%