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

• ChemBase ID: 240542
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(ncc(s1)C=O)C1CCCC1
• Canonical SMILES: O=Cc1cnc(s1)C1CCCC1
• InChI: InChI=1S/C9H11NOS/c11-6-8-5-10-9(12-8)7-3-1-2-4-7/h5-7H,1-4H2
• InChIKey: IKNSFYFKOLMWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615169
• PubChem SID: 164296452
• PubChem CID: 61282113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2688727
• LogD (pH = 7.4): 2.2689774
• Log P: 2.2689786
• Molar Refractivity: 48.6764 cm^3
• Polarizability: 18.434141 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%