diethyl[sulfanyl(carbonothioyl)]amine amine

• ChemBase ID: 148695
• Molecular Formular: C5H14N2S2
• Molecular Mass: 166.30806
• Monoisotopic Mass: 166.05984046
• SMILES: CCN(CC)C(=S)S.N
• Canonical SMILES: CCN(C(=S)S)CC.N
• InChI: InChI=1S/C5H11NS2.H3N/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);1H3
• InChIKey: JSYCNFYVINPILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[sulfanyl(carbonothioyl)]amine amine
• IUPAC Traditional name: amine diethyldithiocarbamate
• Synonyms: Diethyldithiocarbamic acid ammonium salt; Ammonium diethyldithiocarbamate; 二乙基二硫代氨基甲酸 铵盐; 二乙基二硫代氨基甲酸铵

Database IDs

• CAS Number: 21124-33-4
• EC Number: 244-224-9
• MDL Number: MFCD00043252
• Beilstein Number: 5796362
• PubChem SID: 24862087; 162242870
• PubChem CID: 88794

CALCULATED PROPERTIES

• Acid pKa: 2.001002
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• Molar Refractivity: 45.0157 cm^3
• Polarizability: 17.614712 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: p.a.
• Linear Formula: (C2H5)2NC(S)SSNH4

DETAILS

Sigma Aldrich - 359548

Packaging
10 g in glass bottle
Application
Reactant involved in:
• Reactions with copper acetylacetonato complex1
• Triazole compounds2
• Causing accelerated degradation of methyl iodide3

Sigma Aldrich - 09706

Other Notes
Reagent used for the extraction of trace heavy metals, e.g. for AAS4
Application
Reactant involved in:
• Reactions with copper acetylacetonato complex1
• Triazole compounds2
• Causing accelerated degradation of methyl iodide3