1-(1,1-dioxo-1λ6-thiolan-3-yl)imidazolidine-2,4,5-trione

• ChemBase ID: 254306
• Molecular Formular: C7H8N2O5S
• Molecular Mass: 232.21382
• Monoisotopic Mass: 232.01539237
• SMILES: N1(C(=O)NC(=O)C1=O)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1NC(=O)C(=O)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H8N2O5S/c10-5-6(11)9(7(12)8-5)4-1-2-15(13,14)3-4/h4H,1-3H2,(H,8,10,12)
• InChIKey: YKMXWWNVVFTAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)imidazolidine-2,4,5-trione
• Synonyms: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD11205060
• PubChem SID: 164310216
• PubChem CID: 43131900

CALCULATED PROPERTIES

• Acid pKa: 7.326082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2062778
• LogD (pH = 7.4): -2.533645
• Log P: -2.1999178
• Molar Refractivity: 46.8733 cm^3
• Polarizability: 19.187202 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -2.284

Product Information

• Purity: 95%