3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

• ChemBase ID: 11034
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: C1(NC(=S)NC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1NC(=S)NC1=O
• InChI: InChI=1S/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
• InChIKey: KUXWRHDAVRASKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• Synonyms: 3-(5-Oxo-2-thioxoimidazolidin-4-yl)-propionic acid

Database IDs

• CAS Number: 83178-70-5
• MDL Number: MFCD01151881
• PubChem SID: 160974341
• PubChem CID: 3145946

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.3460364
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5263723
• LogD (pH = 7.4): -3.2762325
• Log P: -0.34473735
• Molar Refractivity: 44.3213 cm^3
• Polarizability: 17.450079 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false