cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)

C17H16FeOS — CID 12983028

IUPACcyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)
SMILESCc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2/t14-;;/m1../s1
InChIKeyQAAXXGKGRWQHLR-FMOMHUKBSA-N
MW324.23 g/mol
LogP4.28
Rot. Bonds2

About cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)

cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+) (PubChem CID 12983028) has the molecular formula C17H16FeOS and a molecular weight of 324.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)
PubChem CID12983028
Molecular FormulaC17H16FeOS
Molecular Weight324.23 g/mol
Exact Mass324.03
IUPAC Namecyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)
SMILESCc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2/t14-;;/m1../s1
InChIKeyQAAXXGKGRWQHLR-FMOMHUKBSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+) (CID 12983028) is cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+) is Cc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)?
The InChIKey is QAAXXGKGRWQHLR-FMOMHUKBSA-N. The full InChI is InChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2/t14-;;/m1../s1.
What are the key properties of cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+)?
cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+) has a molecular weight of 324.23 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+) is sourced from PubChem (CID 12983028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).