5-(2-methanesulfonylethyl)imidazolidine-2,4-dione

• ChemBase ID: 250868
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: N1C(=O)NC(C1=O)CCS(=O)(=O)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCS(=O)(=O)C
• InChI: InChI=1S/C6H10N2O4S/c1-13(11,12)3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)
• InChIKey: ZJPWDHCJZZYZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methanesulfonylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-methanesulfonylethyl)imidazolidine-2,4-dione
• Synonyms: 5-[2-(methylsulfonyl)ethyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD07690606
• PubChem SID: 164306778
• PubChem CID: 16226820

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.4986439
• LogD (pH = 7.4): -2.501137
• Log P: -2.498612
• Molar Refractivity: 44.1378 cm^3
• Polarizability: 17.886837 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.629246
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -3.364

Product Information

• Purity: 95%