ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate

• ChemBase ID: 182781
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: N1C(=O)NC(C1=O)CSCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSCC1NC(=O)NC1=O
• InChI: InChI=1S/C8H12N2O4S/c1-2-14-6(11)4-15-3-5-7(12)10-8(13)9-5/h5H,2-4H2,1H3,(H2,9,10,12,13)
• InChIKey: IQUNGCUKBSLBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[(2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}acetate

Database IDs

• PubChem SID: 164238691
• PubChem CID: 45490406

CALCULATED PROPERTIES

• Acid pKa: 9.624324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77657586
• LogD (pH = 7.4): -0.7790973
• Log P: -0.7765436
• Molar Refractivity: 53.6672 cm^3
• Polarizability: 21.159996 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds