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

• ChemBase ID: 10957
• Molecular Formular: C7H9NO3S2
• Molecular Mass: 219.28126
• Monoisotopic Mass: 219.00238515
• SMILES: C1SC(=S)N(C1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)SCC1=O
• InChI: InChI=1S/C7H9NO3S2/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)
• InChIKey: KCDHBLVYRSYUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18623-60-4
• MDL Number: MFCD00457540
• PubChem SID: 160974264
• PubChem CID: 1565929

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2723703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41100982
• LogD (pH = 7.4): -2.1434968
• Log P: 0.8394387
• Molar Refractivity: 53.9662 cm^3
• Polarizability: 21.209072 Å^3
• Polar Surface Area: 57.61 Å^2

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 0.052
• Hydrophobicity(logP): -0.078

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%