ethanethiolate;iron;molybdenum;sulfanide

C24H68Fe7Mo2S20-20 — CID 6419084

IUPACethanethiolate;iron;molybdenum;sulfanide
SMILESCC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].[Mo].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/12C2H6S.7Fe.2Mo.8H2S/c12*1-2-3;;;;;;;;;;;;;;;;;/h12*3H,2H2,1H3;;;;;;;;;;8*1H2/p-20
InChIKeyPQZBQYTVENGBQI-UHFFFAOYSA-A
MW1580.94 g/mol
LogP4.46
Rot. Bonds

About ethanethiolate;iron;molybdenum;sulfanide

ethanethiolate;iron;molybdenum;sulfanide (PubChem CID 6419084) has the molecular formula C24H68Fe7Mo2S20-20 and a molecular weight of 1580.94 g/mol. Its IUPAC name is ethanethiolate;iron;molybdenum;sulfanide.

Molecular Properties

Compound Nameethanethiolate;iron;molybdenum;sulfanide
PubChem CID6419084
Molecular FormulaC24H68Fe7Mo2S20-20
Molecular Weight1580.94 g/mol
Exact Mass1583.34
IUPAC Nameethanethiolate;iron;molybdenum;sulfanide
SMILESCC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].[Mo].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
InChIInChI=1S/12C2H6S.7Fe.2Mo.8H2S/c12*1-2-3;;;;;;;;;;;;;;;;;/h12*3H,2H2,1H3;;;;;;;;;;8*1H2/p-20
InChIKeyPQZBQYTVENGBQI-UHFFFAOYSA-A
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001580.94
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanethiolate;iron;molybdenum;sulfanide?
The IUPAC name of ethanethiolate;iron;molybdenum;sulfanide (CID 6419084) is ethanethiolate;iron;molybdenum;sulfanide.
What is the SMILES notation for ethanethiolate;iron;molybdenum;sulfanide?
The canonical SMILES for ethanethiolate;iron;molybdenum;sulfanide is CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].CC[S-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].[Mo].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].
What is the InChIKey of ethanethiolate;iron;molybdenum;sulfanide?
The InChIKey is PQZBQYTVENGBQI-UHFFFAOYSA-A. The full InChI is InChI=1S/12C2H6S.7Fe.2Mo.8H2S/c12*1-2-3;;;;;;;;;;;;;;;;;/h12*3H,2H2,1H3;;;;;;;;;;8*1H2/p-20.
What are the key properties of ethanethiolate;iron;molybdenum;sulfanide?
ethanethiolate;iron;molybdenum;sulfanide has a molecular weight of 1580.94 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiolate;iron;molybdenum;sulfanide is sourced from PubChem (CID 6419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).