CID 166001326

H2Fe7S7-2 — CID 166001326

IUPAC—
SMILES[Fe+2].[Fe+3].[Fe].[Fe].[Fe].[Fe].[Fe].[S-].[S-].[S-].[S-].[S-].[SH-].[SH-]
InChIInChI=1S/7Fe.2H2S.5S/h;;;;;;;2*1H2;;;;;/q;;;;;+2;+3;;;5*-1/p-2
InChIKeyIPISOMSEJSVDRA-UHFFFAOYSA-L
MW617.40 g/mol
LogP-0.57
Rot. Bonds

About CID 166001326

CID 166001326 (PubChem CID 166001326) has the molecular formula H2Fe7S7-2 and a molecular weight of 617.40 g/mol.

Molecular Properties

Compound NameCID 166001326
PubChem CID166001326
Molecular FormulaH2Fe7S7-2
Molecular Weight617.40 g/mol
Exact Mass617.37
IUPAC Name—
SMILES[Fe+2].[Fe+3].[Fe].[Fe].[Fe].[Fe].[Fe].[S-].[S-].[S-].[S-].[S-].[SH-].[SH-]
InChIInChI=1S/7Fe.2H2S.5S/h;;;;;;;2*1H2;;;;;/q;;;;;+2;+3;;;5*-1/p-2
InChIKeyIPISOMSEJSVDRA-UHFFFAOYSA-L
XLogP-0.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.40
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 CID 166001326?
The IUPAC name of CID 166001326 (CID 166001326) is not available.
What is the SMILES notation for CID 166001326?
The canonical SMILES for CID 166001326 is [Fe+2].[Fe+3].[Fe].[Fe].[Fe].[Fe].[Fe].[S-].[S-].[S-].[S-].[S-].[SH-].[SH-].
What is the InChIKey of CID 166001326?
The InChIKey is IPISOMSEJSVDRA-UHFFFAOYSA-L. The full InChI is InChI=1S/7Fe.2H2S.5S/h;;;;;;;2*1H2;;;;;/q;;;;;+2;+3;;;5*-1/p-2.
What are the key properties of CID 166001326?
CID 166001326 has a molecular weight of 617.40 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166001326 is sourced from PubChem (CID 166001326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).