benzenethiolate;carbon monoxide;iron

C18H10Fe2O6S2-2 — CID 6398989

IUPACbenzenethiolate;carbon monoxide;iron
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/2C6H6S.6CO.2Fe/c2*7-6-4-2-1-3-5-6;6*1-2;;/h2*1-5,7H;;;;;;;;/p-2
InChIKeyWBWSCIHKBCSERL-UHFFFAOYSA-L
MW498.10 g/mol
LogP2.95
Rot. Bonds

About benzenethiolate;carbon monoxide;iron

benzenethiolate;carbon monoxide;iron (PubChem CID 6398989) has the molecular formula C18H10Fe2O6S2-2 and a molecular weight of 498.10 g/mol. Its IUPAC name is benzenethiolate;carbon monoxide;iron.

Molecular Properties

Compound Namebenzenethiolate;carbon monoxide;iron
PubChem CID6398989
Molecular FormulaC18H10Fe2O6S2-2
Molecular Weight498.10 g/mol
Exact Mass497.86
IUPAC Namebenzenethiolate;carbon monoxide;iron
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/2C6H6S.6CO.2Fe/c2*7-6-4-2-1-3-5-6;6*1-2;;/h2*1-5,7H;;;;;;;;/p-2
InChIKeyWBWSCIHKBCSERL-UHFFFAOYSA-L
XLogP2.95
TPSA119.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze benzenethiolate;carbon monoxide;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6394239
CID 6394239
benzenethiolate;titanium(4+)
CID 162211786
CID 6327535
CID 6327535
benzenethiolate;tris(dichloroiron(1-))
CID 6419095
benzenethiolate;gold(1+);triphenylphosphanium
CID 59718190
benzenethiolate;ethanethiolate;silver
CID 178182561
magnesium;benzenethiolate;copper(1+);ethene;chloride
CID 134872708
carbon monoxide;bis(diphenylphosphanium);iron
CID 6327288
1,1'-biphenyl;carbon monoxide;chromium
CID 11066186
benzene-1,4-dithiolate
CID 6950840
benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)
CID 6098031
carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate
CID 139240248

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;carbon monoxide;iron?
The IUPAC name of benzenethiolate;carbon monoxide;iron (CID 6398989) is benzenethiolate;carbon monoxide;iron.
What is the SMILES notation for benzenethiolate;carbon monoxide;iron?
The canonical SMILES for benzenethiolate;carbon monoxide;iron is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;carbon monoxide;iron?
The InChIKey is WBWSCIHKBCSERL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6S.6CO.2Fe/c2*7-6-4-2-1-3-5-6;6*1-2;;/h2*1-5,7H;;;;;;;;/p-2.
What are the key properties of benzenethiolate;carbon monoxide;iron?
benzenethiolate;carbon monoxide;iron has a molecular weight of 498.10 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;carbon monoxide;iron is sourced from PubChem (CID 6398989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).