iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)

C12H14FeS2 — CID 15810019

IUPACiron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)
SMILESCS[c-]1cccc1.CS[c-]1cccc1.[Fe+2]
InChIInChI=1S/2C6H7S.Fe/c2*1-7-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyXSJQXDROXOAHNA-UHFFFAOYSA-N
MW278.22 g/mol
LogP4.25
Rot. Bonds2

About iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)

iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene) (PubChem CID 15810019) has the molecular formula C12H14FeS2 and a molecular weight of 278.22 g/mol. Its IUPAC name is iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameiron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)
PubChem CID15810019
Molecular FormulaC12H14FeS2
Molecular Weight278.22 g/mol
Exact Mass277.99
IUPAC Nameiron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)
SMILESCS[c-]1cccc1.CS[c-]1cccc1.[Fe+2]
InChIInChI=1S/2C6H7S.Fe/c2*1-7-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyXSJQXDROXOAHNA-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)?
The IUPAC name of iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene) (CID 15810019) is iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene).
What is the SMILES notation for iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)?
The canonical SMILES for iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene) is CS[c-]1cccc1.CS[c-]1cccc1.[Fe+2].
What is the InChIKey of iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)?
The InChIKey is XSJQXDROXOAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7S.Fe/c2*1-7-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene)?
iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene) has a molecular weight of 278.22 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(5-methylsulfanylcyclopenta-1,3-diene) is sourced from PubChem (CID 15810019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).