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

C12H8Fe2S4 — CID 154926225

IUPACbis(benzene-1,2-dithiolate);bis(iron(2+))
SMILES[Fe+2].[Fe+2].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-]
InChIInChI=1S/2C6H6S2.2Fe/c2*7-5-3-1-2-4-6(5)8;;/h2*1-4,7-8H;;/q;;2*+2/p-4
InChIKeyAWNKWRMXUPOESS-UHFFFAOYSA-J
MW392.15 g/mol
LogP2.99
Rot. Bonds

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

bis(benzene-1,2-dithiolate);bis(iron(2+)) (PubChem CID 154926225) has the molecular formula C12H8Fe2S4 and a molecular weight of 392.15 g/mol. Its IUPAC name is bis(benzene-1,2-dithiolate);bis(iron(2+)).

Molecular Properties

Compound Namebis(benzene-1,2-dithiolate);bis(iron(2+))
PubChem CID154926225
Molecular FormulaC12H8Fe2S4
Molecular Weight392.15 g/mol
Exact Mass391.82
IUPAC Namebis(benzene-1,2-dithiolate);bis(iron(2+))
SMILES[Fe+2].[Fe+2].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-]
InChIInChI=1S/2C6H6S2.2Fe/c2*7-5-3-1-2-4-6(5)8;;/h2*1-4,7-8H;;/q;;2*+2/p-4
InChIKeyAWNKWRMXUPOESS-UHFFFAOYSA-J
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
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);bis(iron(2+))?
The IUPAC name of bis(benzene-1,2-dithiolate);bis(iron(2+)) (CID 154926225) is bis(benzene-1,2-dithiolate);bis(iron(2+)).
What is the SMILES notation for bis(benzene-1,2-dithiolate);bis(iron(2+))?
The canonical SMILES for bis(benzene-1,2-dithiolate);bis(iron(2+)) is [Fe+2].[Fe+2].[S-]c1ccccc1[S-].[S-]c1ccccc1[S-].
What is the InChIKey of bis(benzene-1,2-dithiolate);bis(iron(2+))?
The InChIKey is AWNKWRMXUPOESS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H6S2.2Fe/c2*7-5-3-1-2-4-6(5)8;;/h2*1-4,7-8H;;/q;;2*+2/p-4.
What are the key properties of bis(benzene-1,2-dithiolate);bis(iron(2+))?
bis(benzene-1,2-dithiolate);bis(iron(2+)) has a molecular weight of 392.15 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);bis(iron(2+)) is sourced from PubChem (CID 154926225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).