ammonium pyrrolidine-1-carbothioylsulfanide

• ChemBase ID: 295895
• Molecular Formular: C5H12N2S2
• Molecular Mass: 164.29218
• Monoisotopic Mass: 164.04419039
• SMILES: C1CCN(C1)C(=S)[S-].[NH4+]
• Canonical SMILES: [S-]C(=S)N1CCCC1.[NH4+]
• InChI: InChI=1S/C5H9NS2.H3N/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);1H3
• InChIKey: MDDIUTVUBYEEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium pyrrolidine-1-carbothioylsulfanide
• IUPAC Traditional name: ammonium pyrrolidine-1-carbothioylsulfanide
• Synonyms: Ammonium pyrrolidinedithiocarbamate; APDC; 1-Pyrrolidinecarbodithioic acid ammonium salt; 1-吡咯烷羰基二硫酸铵盐

Database IDs

• CAS Number: 5108-96-3
• EC Number: 225-834-4
• MDL Number: MFCD00012720
• Beilstein Number: 3730472
• PubChem SID: 180681426
• PubChem CID: 517348

CALCULATED PROPERTIES

• Acid pKa: 1.9998468
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.55842704
• LogD (pH = 7.4): 0.55668265
• Log P: 1.6996423
• Molar Refractivity: 43.8017 cm^3
• Polarizability: 17.16971 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Chelating ligand useful for the extraction of many metals from aqueous solution.