2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 240271
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: N1C(=O)NC(C1=O)(CSc1c(C(=O)O)cccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-12(10(17)13-11(18)14-12)6-19-8-5-3-2-4-7(8)9(15)16/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,17,18)
• InChIKey: PNBKVPJQBCUEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD06359553
• PubChem SID: 164296181
• PubChem CID: 4868395

CALCULATED PROPERTIES

• Acid pKa: 3.4099603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0557272
• LogD (pH = 7.4): -2.3794825
• Log P: 1.0223372
• Molar Refractivity: 69.812 cm^3
• Polarizability: 26.701416 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%