5-(5-chlorothiophen-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 268917
• Molecular Formular: C8H7ClN2O2S
• Molecular Mass: 230.67138
• Monoisotopic Mass: 229.99167615
• SMILES: C1(C(=O)NC(=O)N1)(c1sc(cc1)Cl)C
• Canonical SMILES: CC1(NC(=O)NC1=O)c1ccc(s1)Cl
• InChI: InChI=1S/C8H7ClN2O2S/c1-8(4-2-3-5(9)14-4)6(12)10-7(13)11-8/h2-3H,1H3,(H2,10,11,12,13)
• InChIKey: CQWHUAFWPCXFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(5-chlorothiophen-2-yl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12170272
• PubChem SID: 164324827
• PubChem CID: 299305

CALCULATED PROPERTIES

• Acid pKa: 9.222306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6018155
• LogD (pH = 7.4): 1.5954816
• Log P: 1.6018969
• Molar Refractivity: 50.9719 cm^3
• Polarizability: 20.150656 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%