2-(6-oxopiperidin-2-yl)ethanethioamide

• ChemBase ID: 276359
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: N1C(=O)CCCC1CC(=S)N
• Canonical SMILES: NC(=S)CC1CCCC(=O)N1
• InChI: InChI=1S/C7H12N2OS/c8-6(11)4-5-2-1-3-7(10)9-5/h5H,1-4H2,(H2,8,11)(H,9,10)
• InChIKey: KMKDHFLPCVPLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxopiperidin-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(6-oxopiperidin-2-yl)ethanethioamide
• Synonyms: 2-(6-oxopiperidin-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD19382159
• PubChem SID: 164332269
• PubChem CID: 54594154

CALCULATED PROPERTIES

• Acid pKa: 12.757234
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.2773796
• LogD (pH = 7.4): -0.27737767
• Log P: -0.27735054
• Molar Refractivity: 47.1262 cm^3
• Polarizability: 18.670967 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.523

Product Information

• Purity: 95%