1-(thiophene-2-carbonyl)piperidin-4-one

• ChemBase ID: 33174
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(=O)(N1CCC(=O)CC1)c1sccc1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C10H11NO2S/c12-8-3-5-11(6-4-8)10(13)9-2-1-7-14-9/h1-2,7H,3-6H2
• InChIKey: REOJKSKCKNLFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)piperidin-4-one
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)piperidin-4-one
• Synonyms: 1-(2-thienylcarbonyl)-4-piperidinone; 1-(Thien-2-ylcarbonyl)piperidin-4-one

Database IDs

• CAS Number: 141945-71-3
• MDL Number: MFCD09939609
• PubChem SID: 160996481
• PubChem CID: 14944964

CALCULATED PROPERTIES

• Acid pKa: 18.900997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1670829
• LogD (pH = 7.4): 1.1670829
• Log P: 1.1670829
• Molar Refractivity: 54.2951 cm^3
• Polarizability: 20.437357 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false