5-(2-methanesulfonylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 132612
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: CS(=O)(=O)CCC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: O=C1C(CCS(=O)(=O)C)NC(=S)N1c1ccccc1
• InChI: InChI=1S/C12H14N2O3S2/c1-19(16,17)8-7-10-11(15)14(12(18)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,18)
• InChIKey: RSHIVNVSPBCMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methanesulfonylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(2-methanesulfonylethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-methionine sulfone

Database IDs

• CAS Number: 68984-76-9
• MDL Number: MFCD00038434
• PubChem SID: 162226889; 24898242
• PubChem CID: 4323679

CALCULATED PROPERTIES

• Acid pKa: 11.6383915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27289182
• LogD (pH = 7.4): 0.27286732
• Log P: 0.27289218
• Molar Refractivity: 76.803 cm^3
• Polarizability: 30.614975 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C