2-ethyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 261728
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: n1c(sc(c1)C=O)CC
• Canonical SMILES: CCc1ncc(s1)C=O
• InChI: InChI=1S/C6H7NOS/c1-2-6-7-3-5(4-8)9-6/h3-4H,2H2,1H3
• InChIKey: TVIVXJHUFQPZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14588408
• PubChem SID: 164317638
• PubChem CID: 45121743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3004322
• LogD (pH = 7.4): 1.3005791
• Log P: 1.300581
• Molar Refractivity: 36.7021 cm^3
• Polarizability: 13.657944 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%