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

• ChemBase ID: 238390
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1(ncc(s1)C=O)C1CCC1
• Canonical SMILES: O=Cc1cnc(s1)C1CCC1
• InChI: InChI=1S/C8H9NOS/c10-5-7-4-9-8(11-7)6-2-1-3-6/h4-6H,1-3H2
• InChIKey: BQZAQQSRZCHPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21117859
• PubChem SID: 164294300
• PubChem CID: 64984031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8243042
• LogD (pH = 7.4): 1.8244087
• Log P: 1.82441
• Molar Refractivity: 44.0754 cm^3
• Polarizability: 16.602713 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%