2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid

• ChemBase ID: 798327
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: C(C(=O)O)N1C(=S)N(C(=O)C1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CC(=O)N(C1=S)c1ccccc1
• InChI: InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: RKOKREQSBUSBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid
• Synonyms: 4-oxo-3-phenyl-2-thioxoimidazolidine-1-acetic acid

Database IDs

• CAS Number: 62609-86-3

CALCULATED PROPERTIES

• Acid pKa: 3.7943738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68468714
• LogD (pH = 7.4): -2.242041
• Log P: 1.022943
• Molar Refractivity: 64.6926 cm^3
• Polarizability: 25.119556 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%