cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)

C13H15FeNOS — CID 131724610

IUPACcyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
SMILES[Fe+2].[O-]C(NCCS)=C1C=CC=C1.c1cc[cH-]c1
InChIInChI=1S/C8H11NOS.C5H5.Fe/c10-8(9-5-6-11)7-3-1-2-4-7;1-2-4-5-3-1;/h1-4,9-11H,5-6H2;1-5H;/q;-1;+2/p-1
InChIKeyLEPGBRRKIJDGFU-UHFFFAOYSA-M
MW289.18 g/mol
LogP1.61
Rot. Bonds3

About cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+) (PubChem CID 131724610) has the molecular formula C13H15FeNOS and a molecular weight of 289.18 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
PubChem CID131724610
Molecular FormulaC13H15FeNOS
Molecular Weight289.18 g/mol
Exact Mass289.02
IUPAC Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
SMILES[Fe+2].[O-]C(NCCS)=C1C=CC=C1.c1cc[cH-]c1
InChIInChI=1S/C8H11NOS.C5H5.Fe/c10-8(9-5-6-11)7-3-1-2-4-7;1-2-4-5-3-1;/h1-4,9-11H,5-6H2;1-5H;/q;-1;+2/p-1
InChIKeyLEPGBRRKIJDGFU-UHFFFAOYSA-M
XLogP1.61
TPSA35.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(hydrazinyl)methanolate;iron
CID 171395327
[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 139238732
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediol;oxoiron(1+)
CID 169092793
(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 131722396
chloro(cyclopenta-2,4-dien-1-ylidene)methanol;cobalt;cyclopenta-1,3-diene
CID 167440879
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-phenylprop-1-en-1-olate;iron(2+)
CID 57351793
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(4-ethenylphenoxy)methanolate;iron(2+)
CID 175772893
cyclopenta-1,3-diene;2-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methoxy]ethanol;iron
CID 176895077
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
CID 157384980
cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
CID 50909408
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)
CID 159070812
(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 175996830

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+) (CID 131724610) is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+) is [Fe+2].[O-]C(NCCS)=C1C=CC=C1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)?
The InChIKey is LEPGBRRKIJDGFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NOS.C5H5.Fe/c10-8(9-5-6-11)7-3-1-2-4-7;1-2-4-5-3-1;/h1-4,9-11H,5-6H2;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)?
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+) has a molecular weight of 289.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+) is sourced from PubChem (CID 131724610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).