4-(thiophen-2-yl)pyrrolidin-2-one

• ChemBase ID: 116908
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1(C2CC(=O)NC2)sccc1
• Canonical SMILES: O=C1NCC(C1)c1cccs1
• InChI: InChI=1S/C8H9NOS/c10-8-4-6(5-9-8)7-2-1-3-11-7/h1-3,6H,4-5H2,(H,9,10)
• InChIKey: IUUVRTUBDHFZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(thiophen-2-yl)pyrrolidin-2-one
• Synonyms: 4-(2-thienyl)pyrrolidin-2-one

Database IDs

• CAS Number: 88221-12-9
• MDL Number: MFCD16653125
• PubChem SID: 162102045
• PubChem CID: 11159539

CALCULATED PROPERTIES

• Acid pKa: 14.287788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.83204883
• LogD (pH = 7.4): 0.83204883
• Log P: 0.8320489
• Molar Refractivity: 43.7696 cm^3
• Polarizability: 16.8454 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.066

Product Information

• Purity: 95+%