3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

• ChemBase ID: 13834
• Molecular Formular: C8H11NO3S2
• Molecular Mass: 233.30784
• Monoisotopic Mass: 233.01803522
• SMILES: N1(C(C(C)C)C(=O)O)C(=O)CSC1=S
• Canonical SMILES: CC(C(N1C(=S)SCC1=O)C(=O)O)C
• InChI: InChI=1S/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)
• InChIKey: CAFMKIQOSYUXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• Synonyms: 3-Methyl-2-(4-oxo-2-thioxo-thiazolidin-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD00457542
• PubChem SID: 160977141
• PubChem CID: 2787434

CALCULATED PROPERTIES

• Acid pKa: 3.8720968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13742343
• LogD (pH = 7.4): -1.4577593
• Log P: 1.7700242
• Molar Refractivity: 58.0013 cm^3
• Polarizability: 23.03859 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false