2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 178594
• Molecular Formular: C4H5NO2S2
• Molecular Mass: 163.218
• Monoisotopic Mass: 162.97617041
• SMILES: C1C(NC(=S)S1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(=S)N1
• InChI: InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)
• InChIKey: SQUOCHQOQMZGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Thioxo-4-thiazolidinecarboxylic Acid; Thiazolidine-2-thione-4-carboxylic Acid; TTCA; TTCA (Thiram Metabolite); 2-Thioxothiazolidine-4-carboxylic Acid

Database IDs

• CAS Number: 20933-67-9
• PubChem SID: 164234504
• PubChem CID: 3034757

CALCULATED PROPERTIES

• Acid pKa: 3.8546824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9370966
• LogD (pH = 7.4): -2.733966
• Log P: 0.7159072
• Molar Refractivity: 39.3369 cm^3
• Polarizability: 15.590128 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 166-169°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T395000

A metabolite of Carbon Disulfide.

REFERENCES

• Johnson, D., et al.: Chem. Res. Toxicol., 9, 910 (1996)
• Omae, K., et al.: Occup. Environ. Med., 55, 468 (1996)