benzenethiolate;tris(dichloroiron(1-))

C18H15Cl6Fe3S3-6 — CID 6419095

IUPACbenzenethiolate;tris(dichloroiron(1-))
SMILESCl[Fe-]Cl.Cl[Fe-]Cl.Cl[Fe-]Cl.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/3C6H6S.6ClH.3Fe/c3*7-6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7H;6*1H;;;/q;;;;;;;;;3*+1/p-9
InChIKeyOCXULTYZLVGGGG-UHFFFAOYSA-E
MW707.77 g/mol
LogP8.91
Rot. Bonds

About benzenethiolate;tris(dichloroiron(1-))

benzenethiolate;tris(dichloroiron(1-)) (PubChem CID 6419095) has the molecular formula C18H15Cl6Fe3S3-6 and a molecular weight of 707.77 g/mol. Its IUPAC name is benzenethiolate;tris(dichloroiron(1-)).

Molecular Properties

Compound Namebenzenethiolate;tris(dichloroiron(1-))
PubChem CID6419095
Molecular FormulaC18H15Cl6Fe3S3-6
Molecular Weight707.77 g/mol
Exact Mass704.65
IUPAC Namebenzenethiolate;tris(dichloroiron(1-))
SMILESCl[Fe-]Cl.Cl[Fe-]Cl.Cl[Fe-]Cl.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/3C6H6S.6ClH.3Fe/c3*7-6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7H;6*1H;;;/q;;;;;;;;;3*+1/p-9
InChIKeyOCXULTYZLVGGGG-UHFFFAOYSA-E
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.77
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzenethiolate;tris(dichloroiron(1-))?
The IUPAC name of benzenethiolate;tris(dichloroiron(1-)) (CID 6419095) is benzenethiolate;tris(dichloroiron(1-)).
What is the SMILES notation for benzenethiolate;tris(dichloroiron(1-))?
The canonical SMILES for benzenethiolate;tris(dichloroiron(1-)) is Cl[Fe-]Cl.Cl[Fe-]Cl.Cl[Fe-]Cl.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;tris(dichloroiron(1-))?
The InChIKey is OCXULTYZLVGGGG-UHFFFAOYSA-E. The full InChI is InChI=1S/3C6H6S.6ClH.3Fe/c3*7-6-4-2-1-3-5-6;;;;;;;;;/h3*1-5,7H;6*1H;;;/q;;;;;;;;;3*+1/p-9.
What are the key properties of benzenethiolate;tris(dichloroiron(1-))?
benzenethiolate;tris(dichloroiron(1-)) has a molecular weight of 707.77 g/mol, XLogP of 8.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;tris(dichloroiron(1-)) is sourced from PubChem (CID 6419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).