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

• ChemBase ID: 8025
• Molecular Formular: C6H7NO3S2
• Molecular Mass: 205.25468
• Monoisotopic Mass: 204.98673509
• SMILES: N1(C(=S)SCC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)SCC1=O
• InChI: InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
• InChIKey: SWAHCTPCIUXXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
• Synonyms: N-Carboxyethylrhodanine; 3-(4-Oxo-2-thioxo-thiazolidin-3-yl)-propionic acid

Database IDs

• CAS Number: 7025-19-6
• MDL Number: MFCD00022558
• PubChem SID: 160971332
• PubChem CID: 81492

CALCULATED PROPERTIES

• Acid pKa: 4.1526403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8128277
• LogD (pH = 7.4): -2.514337
• Log P: 0.55077744
• Molar Refractivity: 49.2112 cm^3
• Polarizability: 19.382849 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C
• Partition Coefficient: -0.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05201203

MP Biomedicals Rare Chemical collection