S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron

C18H16FeOS-6 — CID 87643237

IUPACS-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(-[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H11OS.C5H5.Fe/c1-10(14)15-13-8-6-12(7-9-13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;
InChIKeyWYXPPHMEHJVKOF-UHFFFAOYSA-N
MW336.24 g/mol
LogP5.11
Rot. Bonds2

About S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron

S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron (PubChem CID 87643237) has the molecular formula C18H16FeOS-6 and a molecular weight of 336.24 g/mol. Its IUPAC name is S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron.

Molecular Properties

Compound NameS-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron
PubChem CID87643237
Molecular FormulaC18H16FeOS-6
Molecular Weight336.24 g/mol
Exact Mass336.03
IUPAC NameS-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(-[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H11OS.C5H5.Fe/c1-10(14)15-13-8-6-12(7-9-13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;
InChIKeyWYXPPHMEHJVKOF-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.24
LogP ≤ 55.11
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron?
The IUPAC name of S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron (CID 87643237) is S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron.
What is the SMILES notation for S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron?
The canonical SMILES for S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron is CC(=O)Sc1ccc(-[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron?
The InChIKey is WYXPPHMEHJVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11OS.C5H5.Fe/c1-10(14)15-13-8-6-12(7-9-13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;.
What are the key properties of S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron?
S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron has a molecular weight of 336.24 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-cyclopenta-2,4-dien-1-ylphenyl) ethanethioate;cyclopentane;iron is sourced from PubChem (CID 87643237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).