2-tert-butyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 263679
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(ncc(s1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cnc(s1)C(C)(C)C
• InChI: InChI=1S/C8H11NOS/c1-8(2,3)7-9-4-6(5-10)11-7/h4-5H,1-3H3
• InChIKey: SDKHQAAEFSCGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-tert-butyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-tert-butyl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD13196151
• PubChem SID: 164319589
• PubChem CID: 45792401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3994899
• LogD (pH = 7.4): 2.3995805
• Log P: 2.3995814
• Molar Refractivity: 45.7776 cm^3
• Polarizability: 17.318205 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%