5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione

• ChemBase ID: 274694
• Molecular Formular: C10H14N4O4S2
• Molecular Mass: 318.37256
• Monoisotopic Mass: 318.04564695
• SMILES: N1C(=O)NC(C1=O)CCSSCCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)NC1CCSSCCC1NC(=O)NC1=O
• InChI: InChI=1S/C10H14N4O4S2/c15-7-5(11-9(17)13-7)1-3-19-20-4-2-6-8(16)14-10(18)12-6/h5-6H,1-4H2,(H2,11,13,15,17)(H2,12,14,16,18)
• InChIKey: ZSFWQLYGMPDZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-{[2-(2,5-dioxoimidazolidin-4-yl)ethyl]disulfanyl}ethyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16612833
• PubChem SID: 164330604
• PubChem CID: 225086

CALCULATED PROPERTIES

• Acid pKa: 9.631195
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4010834
• LogD (pH = 7.4): -1.4035691
• Log P: -1.4010515
• Molar Refractivity: 74.4672 cm^3
• Polarizability: 28.92056 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -1.99

Product Information

• Purity: 95%