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14726-36-4 molecular structure
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zinc(2+) ion bis((dibenzylcarbamothioyl)sulfanide)

ChemBase ID: 110606
Molecular Formular: C30H28N2S4Zn
Molecular Mass: 610.19672
Monoisotopic Mass: 608.04267491
SMILES and InChIs

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

Cite this record

CBID:110606 http://www.chembase.cn/molecule-110606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
zinc(2+) ion bis((dibenzylcarbamothioyl)sulfanide)
IUPAC Traditional name
zinc, ion (zn2+) bis((dibenzylcarbamothioyl)sulfanide)
Synonyms
DIBENZYLDITHIOCARBAMIC ACID, ZINC SALT
CAS Number
14726-36-4
EC Number
238-778-0
PubChem SID
162090511
PubChem CID
84610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215687 external link Add to cart Please log in.
Data Source Data ID
PubChem 84610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9799111  H Acceptors
H Donor LogD (pH = 5.5) 3.6014967 
LogD (pH = 7.4) 3.5998304  Log P 4.742791 
Molar Refractivity 85.4859 cm3 Polarizability 33.50055 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:15-17-58 expand Show data source
Safety Statements
S:7/8-61 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215687 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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