2-(2,5-dioxopyrrolidin-1-yl)ethanethioamide

• ChemBase ID: 260475
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: N1(C(=O)CCC1=O)CC(=S)N
• Canonical SMILES: NC(=S)CN1C(=O)CCC1=O
• InChI: InChI=1S/C6H8N2O2S/c7-4(11)3-8-5(9)1-2-6(8)10/h1-3H2,(H2,7,11)
• InChIKey: FNPDFPODHFYVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(2,5-dioxopyrrolidin-1-yl)ethanethioamide
• Synonyms: 2-(2,5-dioxopyrrolidin-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09933518
• PubChem SID: 164316385
• PubChem CID: 24694979

CALCULATED PROPERTIES

• Acid pKa: 11.766569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2091147
• LogD (pH = 7.4): -1.2090982
• Log P: -1.2088852
• Molar Refractivity: 43.0758 cm^3
• Polarizability: 16.941338 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.149

Product Information

• Purity: 95%