sodium (diethylcarbamothioyl)sulfanide trihydrate

• ChemBase ID: 295375
• Molecular Formular: C5H16NNaO3S2
• Molecular Mass: 225.30521
• Monoisotopic Mass: 225.04692966
• SMILES: CCN(CC)C(=S)[S-].O.O.O.[Na+]
• Canonical SMILES: CCN(C(=S)[S-])CC.O.O.O.[Na+]
• InChI: InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1
• InChIKey: WWGXHTXOZKVJDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (diethylcarbamothioyl)sulfanide trihydrate
• IUPAC Traditional name: sodium (diethylcarbamothioyl)sulfanide trihydrate
• Synonyms: Sodium diethyldithiocarbamate trihydrate, ACS; Diethyldithiocarbamic acid sodium salt trihydrate; Dithiocarb sodium; Sodium diethyldithiocarbamate trihydrate; 二乙基二硫代氨基甲酸钠三水合物, ACS; 二乙基二硫代氨基甲酸钠三水合物

Database IDs

• CAS Number: 20624-25-3
• EC Number: 205-710-6
• MDL Number: MFCD00150617
• Beilstein Number: 3920507
• Merck Index: 143378
• PubChem SID: 180680906
• PubChem CID: 517546

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: 17.911148 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 94-102°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: EZ6550000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Reagent for extraction of heavy metals: Anal. Chem., 54, 2536 (1982).