2-(pentan-3-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 240298
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(ncc(s1)C=O)C(CC)CC
• Canonical SMILES: CCC(c1ncc(s1)C=O)CC
• InChI: InChI=1S/C9H13NOS/c1-3-7(4-2)9-10-5-8(6-11)12-9/h5-7H,3-4H2,1-2H3
• InChIKey: RCNUZGQGYPXBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16706917
• PubChem SID: 164296208
• PubChem CID: 62315255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7325978
• LogD (pH = 7.4): 2.7327032
• Log P: 2.7327046
• Molar Refractivity: 50.4786 cm^3
• Polarizability: 19.152328 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%