S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron

C26H20FeOS-6 — CID 87643243

IUPACS-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-[c-]3cccc3)cc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H15OS.C5H5.Fe/c1-16(22)23-21-14-10-18(11-15-21)7-6-17-8-12-20(13-9-17)19-4-2-3-5-19;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q-1;-5;
InChIKeyHDNRYHVLWHUXPV-UHFFFAOYSA-N
MW436.36 g/mol
LogP6.51
Rot. Bonds2

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

S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron (PubChem CID 87643243) has the molecular formula C26H20FeOS-6 and a molecular weight of 436.36 g/mol. Its IUPAC name is S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron.

Molecular Properties

Compound NameS-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron
PubChem CID87643243
Molecular FormulaC26H20FeOS-6
Molecular Weight436.36 g/mol
Exact Mass436.06
IUPAC NameS-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-[c-]3cccc3)cc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C21H15OS.C5H5.Fe/c1-16(22)23-21-14-10-18(11-15-21)7-6-17-8-12-20(13-9-17)19-4-2-3-5-19;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q-1;-5;
InChIKeyHDNRYHVLWHUXPV-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 56.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron?
The IUPAC name of S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron (CID 87643243) is S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron.
What is the SMILES notation for S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron?
The canonical SMILES for S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron is CC(=O)Sc1ccc(C#Cc2ccc(-[c-]3cccc3)cc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron?
The InChIKey is HDNRYHVLWHUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15OS.C5H5.Fe/c1-16(22)23-21-14-10-18(11-15-21)7-6-17-8-12-20(13-9-17)19-4-2-3-5-19;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q-1;-5;.
What are the key properties of S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron?
S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron has a molecular weight of 436.36 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;cyclopentane;iron is sourced from PubChem (CID 87643243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).