2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid

• ChemBase ID: 36559
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: C1C(=O)N(C(=O)C1SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSC1CC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO4S/c14-10-6-9(18-7-11(15)16)12(17)13(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
• InChIKey: YTNPLWOAHMUJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid
• Synonyms: [(2,5-Dioxo-1-phenylpyrrolidin-3-yl)thio]-acetic acid; [(2,5-dioxo-1-phenylpyrrolidin-3-yl)thio]acetic acid

Database IDs

• CAS Number: 60788-02-5
• MDL Number: MFCD00176638
• PubChem SID: 160999866
• PubChem CID: 2732735

CALCULATED PROPERTIES

• Acid pKa: 3.7167304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0121665
• LogD (pH = 7.4): -2.528179
• Log P: 0.7704766
• Molar Refractivity: 65.3041 cm^3
• Polarizability: 25.569986 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%