zinc(2+) ion bis(2,2-dimethylpiperidine-1-carbothioylsulfanide)

• ChemBase ID: 111570
• Molecular Formular: C16H28N2S4Zn
• Molecular Mass: 442.04692
• Monoisotopic Mass: 440.04267491
• SMILES: [Zn+2].CC1(C)CCCCN1C(=S)[S-].CC1(C)CCCCN1C(=S)[S-]
• Canonical SMILES: [S-]C(=S)N1CCCCC1(C)C.[S-]C(=S)N1CCCCC1(C)C.[Zn+2]
• InChI: InChI=1S/2C8H15NS2.Zn/c2*1-8(2)5-3-4-6-9(8)7(10)11;/h2*3-6H2,1-2H3,(H,10,11);/q;;+2/p-2
• InChIKey: CULIEUDONPPSAW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(2,2-dimethylpiperidine-1-carbothioylsulfanide)
• IUPAC Traditional name: zinc, ion (zn2+) bis(2,2-dimethylpiperidine-1-carbothioylsulfanide)
• Synonyms: ZINC DIMETHYLCYCLOPENTAMETHYLENE DITHIOCARBAMATE

Database IDs

• PubChem SID: 162105784
• PubChem CID: 21987974

CALCULATED PROPERTIES

• Acid pKa: 1.9867717
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.700095
• LogD (pH = 7.4): 1.6984023
• Log P: 2.8413627
• Molar Refractivity: 57.459698 cm^3
• Polarizability: 22.709816 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219918

MP Biomedicals Rare Chemical collection