dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate

C12H2Cl2F4S4Zn2 — CID 159533512

IUPACdizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate
SMILESFc1c(F)c(F)c([S-])c([S-])c1F.[S-]c1c(Cl)ccc(Cl)c1[S-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H4Cl2S2.C6H2F4S2.2Zn/c7-3-1-2-4(8)6(10)5(3)9;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1-2,9-10H;11-12H;;/q;;2*+2/p-4
InChIKeyMDHKQAOCQUFDTF-UHFFFAOYSA-J
MW552.09 g/mol
LogP4.85
Rot. Bonds

About dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate

dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate (PubChem CID 159533512) has the molecular formula C12H2Cl2F4S4Zn2 and a molecular weight of 552.09 g/mol. Its IUPAC name is dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate.

Molecular Properties

Compound Namedizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate
PubChem CID159533512
Molecular FormulaC12H2Cl2F4S4Zn2
Molecular Weight552.09 g/mol
Exact Mass547.69
IUPAC Namedizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate
SMILESFc1c(F)c(F)c([S-])c([S-])c1F.[S-]c1c(Cl)ccc(Cl)c1[S-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H4Cl2S2.C6H2F4S2.2Zn/c7-3-1-2-4(8)6(10)5(3)9;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1-2,9-10H;11-12H;;/q;;2*+2/p-4
InChIKeyMDHKQAOCQUFDTF-UHFFFAOYSA-J
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.09
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate?
The IUPAC name of dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate (CID 159533512) is dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate.
What is the SMILES notation for dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate?
The canonical SMILES for dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate is Fc1c(F)c(F)c([S-])c([S-])c1F.[S-]c1c(Cl)ccc(Cl)c1[S-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate?
The InChIKey is MDHKQAOCQUFDTF-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H4Cl2S2.C6H2F4S2.2Zn/c7-3-1-2-4(8)6(10)5(3)9;7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1-2,9-10H;11-12H;;/q;;2*+2/p-4.
What are the key properties of dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate?
dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate has a molecular weight of 552.09 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;3,6-dichlorobenzene-1,2-dithiolate;3,4,5,6-tetrafluorobenzene-1,2-dithiolate is sourced from PubChem (CID 159533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).