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

C20H16FeOS-6 — CID 87643577

IUPACS-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(C#C[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11OS.C5H5.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-4-5-3-1;/h2-5,8-11H,1H3;1-5H;/q-1;-5;
InChIKeyGGJOFZFLGBIQCU-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.85
Rot. Bonds1

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

S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron (PubChem CID 87643577) has the molecular formula C20H16FeOS-6 and a molecular weight of 360.26 g/mol. Its IUPAC name is S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron.

Molecular Properties

Compound NameS-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron
PubChem CID87643577
Molecular FormulaC20H16FeOS-6
Molecular Weight360.26 g/mol
Exact Mass360.03
IUPAC NameS-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron
SMILESCC(=O)Sc1ccc(C#C[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11OS.C5H5.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-4-5-3-1;/h2-5,8-11H,1H3;1-5H;/q-1;-5;
InChIKeyGGJOFZFLGBIQCU-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.85
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-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron?
The IUPAC name of S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron (CID 87643577) is S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron.
What is the SMILES notation for S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron?
The canonical SMILES for S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron is CC(=O)Sc1ccc(C#C[c-]2cccc2)cc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron?
The InChIKey is GGJOFZFLGBIQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11OS.C5H5.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-4-5-3-1;/h2-5,8-11H,1H3;1-5H;/q-1;-5;.
What are the key properties of S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron?
S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron has a molecular weight of 360.26 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron is sourced from PubChem (CID 87643577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).