5-(2-sulfanylethyl)imidazolidine-2,4-dione

• ChemBase ID: 261770
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: N1C(=O)NC(C1=O)CCS
• Canonical SMILES: SCCC1NC(=O)NC1=O
• InChI: InChI=1S/C5H8N2O2S/c8-4-3(1-2-10)6-5(9)7-4/h3,10H,1-2H2,(H2,6,7,8,9)
• InChIKey: YOASRCFWDKGPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-sulfanylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-sulfanylethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-sulfanylethyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD08444919
• PubChem SID: 164317680
• PubChem CID: 16228352

CALCULATED PROPERTIES

• Acid pKa: 9.740374
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.6170612
• LogD (pH = 7.4): -0.618952
• Log P: -0.61703706
• Molar Refractivity: 37.9777 cm^3
• Polarizability: 14.785835 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -1.22

Product Information

• Purity: 95%