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

C17H16FeOS-6 — CID 87902787

IUPAC1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron
SMILESCc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
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;/q-1;-5;/t14-;;/m1../s1
InChIKeyITJLQXKXGXLXGX-FMOMHUKBSA-N
MW324.23 g/mol
LogP4.28
Rot. Bonds2

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

1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron (PubChem CID 87902787) has the molecular formula C17H16FeOS-6 and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron.

Molecular Properties

Compound Name1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron
PubChem CID87902787
Molecular FormulaC17H16FeOS-6
Molecular Weight324.23 g/mol
Exact Mass324.03
IUPAC Name1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron
SMILESCc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
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;/q-1;-5;/t14-;;/m1../s1
InChIKeyITJLQXKXGXLXGX-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 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron?
The IUPAC name of 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron (CID 87902787) is 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron.
What is the SMILES notation for 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron?
The canonical SMILES for 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron is Cc1ccc([S@](=O)[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron?
The InChIKey is ITJLQXKXGXLXGX-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;/q-1;-5;/t14-;;/m1../s1.
What are the key properties of 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron?
1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron 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 1-[(R)-cyclopenta-2,4-dien-1-ylsulfinyl]-4-methylbenzene;cyclopentane;iron is sourced from PubChem (CID 87902787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).