zinc(2+) ion bis((dibenzylcarbamothioyl)sulfanide)

• ChemBase ID: 110606
• Molecular Formular: C30H28N2S4Zn
• Molecular Mass: 610.19672
• Monoisotopic Mass: 608.04267491
• SMILES: [Zn+2].[S-]C(=S)N(Cc1ccccc1)Cc1ccccc1.[S-]C(=S)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: [S-]C(=S)N(Cc1ccccc1)Cc1ccccc1.[S-]C(=S)N(Cc1ccccc1)Cc1ccccc1.[Zn+2]
• InChI: InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2
• InChIKey: AUMBZPPBWALQRO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis((dibenzylcarbamothioyl)sulfanide)
• IUPAC Traditional name: zinc, ion (zn2+) bis((dibenzylcarbamothioyl)sulfanide)
• Synonyms: DIBENZYLDITHIOCARBAMIC ACID, ZINC SALT

Database IDs

• CAS Number: 14726-36-4
• EC Number: 238-778-0
• PubChem SID: 162090511
• PubChem CID: 84610

CALCULATED PROPERTIES

• Acid pKa: 1.9799111
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6014967
• LogD (pH = 7.4): 3.5998304
• Log P: 4.742791
• Molar Refractivity: 85.4859 cm^3
• Polarizability: 33.50055 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N)
• Risk Statements: R:15-17-58
• Safety Statements: S:7/8-61

DETAILS

MP Biomedicals - 05215687

MP Biomedicals Rare Chemical collection