2-[5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid

• ChemBase ID: 11331
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: N1(C(=S)NC(C1=O)CC(=O)O)CC=C
• Canonical SMILES: C=CCN1C(=S)NC(C1=O)CC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h2,5H,1,3-4H2,(H,9,14)(H,11,12)
• InChIKey: PSDKYSUVIHFRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid
• IUPAC Traditional name: [5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid
• Synonyms: (1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-acetic acid; (1-allyl-5-oxo-2-thioxoimidazolidin-4-yl)acetic acid

Database IDs

• CAS Number: 55523-05-2
• MDL Number: MFCD02855353
• PubChem SID: 160974638
• PubChem CID: 3144196

CALCULATED PROPERTIES

• Acid pKa: 4.4349284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7778666
• LogD (pH = 7.4): -2.5393767
• Log P: 0.32152733
• Molar Refractivity: 53.6257 cm^3
• Polarizability: 20.84854 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false