2-(2-methylpropyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 241483
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: n1c(sc(c1)C=O)CC(C)C
• Canonical SMILES: O=Cc1cnc(s1)CC(C)C
• InChI: InChI=1S/C8H11NOS/c1-6(2)3-8-9-4-7(5-10)11-8/h4-6H,3H2,1-2H3
• InChIKey: XUPKKEPKKCJOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(2-methylpropyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(2-methylpropyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615180
• PubChem SID: 164297393
• PubChem CID: 61282885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0320327
• LogD (pH = 7.4): 2.032167
• Log P: 2.0321686
• Molar Refractivity: 45.8517 cm^3
• Polarizability: 17.318024 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%