1-sodiosulfanylcarbothioylpyrrolidine

• ChemBase ID: 157807
• Molecular Formular: C5H8NNaS2
• Molecular Mass: 169.24349
• Monoisotopic Mass: 168.99958554
• SMILES: C1CCN(C1)C(=S)S[Na]
• Canonical SMILES: [Na]SC(=S)N1CCCC1
• InChI: InChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1/p-1
• InChIKey: KAPVVZCIKRASLC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sodiosulfanylcarbothioylpyrrolidine
• IUPAC Traditional name: 1-sodiosulfanylcarbothioylpyrrolidine
• Synonyms: 1-Pyrrolidinedithiocarbonic acid sodium salt; Sodium tetramethylenedithiocarbamate; Sodium pyrrolidinedithiocarbamate; 1-吡咯烷二硫代甲酸 钠盐; 四亚甲基二硫代氨基甲酸钠; 吡咯烷二硫代甲酸钠

Database IDs

• CAS Number: 872-71-9
• EC Number: 212-831-8
• MDL Number: MFCD00042668
• Beilstein Number: 4028431
• PubChem SID: 162251944; 24886325
• PubChem CID: 3538605

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.0682
• LogD (pH = 7.4): 0.0682
• Log P: 0.0682
• Molar Refractivity: 42.1614 cm^3
• Polarizability: 18.503048 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~80%; ~80% (NT)
• Grade: for complexometry
• Impurities: 15-20% water of crystallization
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Empirical Formula (Hill Notation): C5H8NNaS2

DETAILS

Sigma Aldrich - 71935

Other Notes
Complexing agent for heavy metals used for their extraction from aqueous solution1,2; Determination of metals by RP-LC of complexes3,4,5