1,3-bis(propan-2-yl) 2-(2H-1,3-dithiol-2-ylidene)propanedioate

• ChemBase ID: 72534
• Molecular Formular: C12H16O4S2
• Molecular Mass: 288.38304
• Monoisotopic Mass: 288.04900099
• SMILES: C(=O)(C(=C1SC=CS1)C(=O)OC(C)C)OC(C)C
• Canonical SMILES: CC(OC(=O)C(=C1SC=CS1)C(=O)OC(C)C)C
• InChI: InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
• InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl) 2-(2H-1,3-dithiol-2-ylidene)propanedioate
• IUPAC Traditional name: malotilate
• Synonyms: Malotilate

Database IDs

• CAS Number: 59937-28-9
• PubChem SID: 162037459
• PubChem CID: 4006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0405896
• LogD (pH = 7.4): 3.0405896
• Log P: 3.0405896
• Molar Refractivity: 83.9415 cm^3
• Polarizability: 29.358456 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S1137

Research Area: Inflammation
Biological Activity:
Malotilate is a liver protein metabolism, improved compound. Malotilate is used in the treatment of liver disease and Malotilate can activate the liver, inhibit the progress of liver fibrosis. Malotilate is also applicable to chronic hepatitis and cirrhosis and late period of compensatory cirrhosis have caused by schistosomiasis hypoalbuminemia, etc. [1]

REFERENCES

• Keiding S et al. J Hepatol. 1994 Apr;20(4):454-60