2-(3-ethylphenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810808
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: s1c(nc(c1)C=O)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)c1scc(n1)C=O
• InChI: InChI=1S/C12H11NOS/c1-2-9-4-3-5-10(6-9)12-13-11(7-14)8-15-12/h3-8H,2H2,1H3
• InChIKey: OSCBSOZMXHNLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethylphenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-ethylphenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-ETHYL-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885279-08-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.001838
• LogD (pH = 7.4): 4.0018444
• Log P: 4.0018444
• Molar Refractivity: 72.209 cm^3
• Polarizability: 23.890566 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%