sodium [bis(2H5)ethylcarbamothioyl]sulfanide

• ChemBase ID: 177810
• Molecular Formular: C5H10NNaS2
• Molecular Mass: 171.25937
• Monoisotopic Mass: 171.01523561
• SMILES: N(C(=S)[S-])(CC)CC.[Na+]
• Canonical SMILES: CCN(C(=S)[S-])CC.[Na+]
• InChI: InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [bis(^2H₅)ethylcarbamothioyl]sulfanide
• IUPAC Traditional name: sodium [bis(^2H₅)ethylcarbamothioyl]sulfanide
• Synonyms: N,N-Diethyl-carbamodithioic Acid-d10 Sodium Salt; Diethyldithio-carbamic Acid-d10 Sodium Salt; Dithiocarb-d10; Dithiocarb-d10 sodium; Ditiocarb-d10 sodium; Imuthiol-d10; Kupral-d10; Soxinol ESL-d10; Thiocarb-d10; Sodium Diethyldithiocarbamate-d10

Database IDs

• PubChem SID: 164233720
• PubChem CID: 49849744

CALCULATED PROPERTIES

• Acid pKa: 2.001002
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• Molar Refractivity: 45.7579 cm^3
• Polarizability: 17.91003 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S624202

An inhibitor of superoxide dismutase, having both antioxidant and oxidant effects.

REFERENCES

• Kumar, L., et al.: Eur. J. Med. Chem., 45, 817 (2010)
• Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2010)