N,N-dimethyl(sodiosulfanyl)carbothioamide hydrate

• ChemBase ID: 150055
• Molecular Formular: C3H8NNaOS2
• Molecular Mass: 161.22149
• Monoisotopic Mass: 160.99450016
• SMILES: CN(C)C(=S)S[Na].O
• Canonical SMILES: [Na]SC(=S)N(C)C.O
• InChI: InChI=1S/C3H7NS2.Na.H2O/c1-4(2)3(5)6;;/h1-2H3,(H,5,6);;1H2/q;+1;/p-1
• InChIKey: RJCVAPZBRKHUSV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl(sodiosulfanyl)carbothioamide hydrate
• IUPAC Traditional name: N,N-dimethylsodiosulfanylcarbothioamide hydrate
• Synonyms: Dimethyldithiocarbamic acid sodium salt; Sodium dimethyldithiocarbamate hydrate; 二甲基二硫代氨基甲酸 钠盐; 二甲基二硫代氨基甲酸钠 水合物

Database IDs

• CAS Number: 207233-95-2
• EC Number: 204-876-7
• MDL Number: MFCD00150728
• Beilstein Number: 3569024
• PubChem SID: 24893483; 24886211; 24886212; 162244217
• PubChem CID: 16218430

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.2574
• LogD (pH = 7.4): -0.2574
• Log P: -0.2574
• Molar Refractivity: 34.6204 cm^3
• Polarizability: 15.547757 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C (dec.)(lit.)

Safety Information

• RTECS: FD3500000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); ≥99.0%; ≥99.0% (NT); 98%
• Grade: purum
• Impurities: 1-2 mol/mol water
• Cation Traces: Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤100 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Linear Formula: (CH3)2NCSSNa · aq

DETAILS

Sigma Aldrich - D156604

Application
Chelating agent
Packaging
25, 100 g in poly bottle