cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)

C16H16FeN2S — CID 139238403

IUPACcyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)
SMILESCC(Sc1ncccn1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C11H11N2S.C5H5.Fe/c1-9(10-5-2-3-6-10)14-11-12-7-4-8-13-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2
InChIKeyXPUKBNQJPGUAAK-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.45
Rot. Bonds3

About cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)

cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+) (PubChem CID 139238403) has the molecular formula C16H16FeN2S and a molecular weight of 324.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)
PubChem CID139238403
Molecular FormulaC16H16FeN2S
Molecular Weight324.23 g/mol
Exact Mass324.04
IUPAC Namecyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)
SMILESCC(Sc1ncccn1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C11H11N2S.C5H5.Fe/c1-9(10-5-2-3-6-10)14-11-12-7-4-8-13-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2
InChIKeyXPUKBNQJPGUAAK-UHFFFAOYSA-N
XLogP4.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+) (CID 139238403) is cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+) is CC(Sc1ncccn1)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)?
The InChIKey is XPUKBNQJPGUAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2S.C5H5.Fe/c1-9(10-5-2-3-6-10)14-11-12-7-4-8-13-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)?
cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+) has a molecular weight of 324.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+) is sourced from PubChem (CID 139238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).