bis(benzene-1,2-dithiolate);iron(4+)

C12H8FeS4 — CID 20804881

IUPACbis(benzene-1,2-dithiolate);iron(4+)
SMILES[Fe+4].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-]
InChIInChI=1S/2C6H6S2.Fe/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;/q;;+4/p-4
InChIKeyKTNOFZWUQMMEBV-UHFFFAOYSA-J
MW336.31 g/mol
LogP2.99
Rot. Bonds

About bis(benzene-1,2-dithiolate);iron(4+)

bis(benzene-1,2-dithiolate);iron(4+) (PubChem CID 20804881) has the molecular formula C12H8FeS4 and a molecular weight of 336.31 g/mol. Its IUPAC name is bis(benzene-1,2-dithiolate);iron(4+).

Molecular Properties

Compound Namebis(benzene-1,2-dithiolate);iron(4+)
PubChem CID20804881
Molecular FormulaC12H8FeS4
Molecular Weight336.31 g/mol
Exact Mass335.89
IUPAC Namebis(benzene-1,2-dithiolate);iron(4+)
SMILES[Fe+4].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-]
InChIInChI=1S/2C6H6S2.Fe/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;/q;;+4/p-4
InChIKeyKTNOFZWUQMMEBV-UHFFFAOYSA-J
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(benzene-1,2-dithiolate);iron(4+)?
The IUPAC name of bis(benzene-1,2-dithiolate);iron(4+) (CID 20804881) is bis(benzene-1,2-dithiolate);iron(4+).
What is the SMILES notation for bis(benzene-1,2-dithiolate);iron(4+)?
The canonical SMILES for bis(benzene-1,2-dithiolate);iron(4+) is [Fe+4].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-].
What is the InChIKey of bis(benzene-1,2-dithiolate);iron(4+)?
The InChIKey is KTNOFZWUQMMEBV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H6S2.Fe/c2*7-5-3-1-2-4-6(5)8;/h2*1-4,7-8H;/q;;+4/p-4.
What are the key properties of bis(benzene-1,2-dithiolate);iron(4+)?
bis(benzene-1,2-dithiolate);iron(4+) has a molecular weight of 336.31 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,2-dithiolate);iron(4+) is sourced from PubChem (CID 20804881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).