bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc

C12Cl10S2Zn-2 — CID 2735526

IUPACbis(2,3,4,5,6-pentachlorobenzenethiolate);zinc
SMILES[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Zn]
InChIInChI=1S/2C6HCl5S.Zn/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*12H;/p-2
InChIKeyBVKIOLPYGZHYNY-UHFFFAOYSA-L
MW628.19 g/mol
LogP9.72
Rot. Bonds

About bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc

bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc (PubChem CID 2735526) has the molecular formula C12Cl10S2Zn-2 and a molecular weight of 628.19 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentachlorobenzenethiolate);zinc
PubChem CID2735526
Molecular FormulaC12Cl10S2Zn-2
Molecular Weight628.19 g/mol
Exact Mass621.56
IUPAC Namebis(2,3,4,5,6-pentachlorobenzenethiolate);zinc
SMILES[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Zn]
InChIInChI=1S/2C6HCl5S.Zn/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*12H;/p-2
InChIKeyBVKIOLPYGZHYNY-UHFFFAOYSA-L
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.19
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc?
The IUPAC name of bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc (CID 2735526) is bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc.
What is the SMILES notation for bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc?
The canonical SMILES for bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc is [S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Zn].
What is the InChIKey of bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc?
The InChIKey is BVKIOLPYGZHYNY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HCl5S.Zn/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*12H;/p-2.
What are the key properties of bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc?
bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc has a molecular weight of 628.19 g/mol, XLogP of 9.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentachlorobenzenethiolate);zinc is sourced from PubChem (CID 2735526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).