S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron

C22H20FeOS-6 — CID 87643178

IUPACS-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron
SMILESCC(=O)Sc1ccc(C#C[c-]2[cH-][cH-][cH-][cH-]2)cc1.CC[c-]1cccc1.[Fe]
InChIInChI=1S/C15H11OS.C7H9.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-7-5-3-4-6-7;/h2-5,8-11H,1H3;3-6H,2H2,1H3;/q-5;-1;
InChIKeyBXEHEFXWZXOXAQ-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.41
Rot. Bonds2

About S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron

S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron (PubChem CID 87643178) has the molecular formula C22H20FeOS-6 and a molecular weight of 388.31 g/mol. Its IUPAC name is S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron.

Molecular Properties

Compound NameS-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron
PubChem CID87643178
Molecular FormulaC22H20FeOS-6
Molecular Weight388.31 g/mol
Exact Mass388.06
IUPAC NameS-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron
SMILESCC(=O)Sc1ccc(C#C[c-]2[cH-][cH-][cH-][cH-]2)cc1.CC[c-]1cccc1.[Fe]
InChIInChI=1S/C15H11OS.C7H9.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-7-5-3-4-6-7;/h2-5,8-11H,1H3;3-6H,2H2,1H3;/q-5;-1;
InChIKeyBXEHEFXWZXOXAQ-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.41
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-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron?
The IUPAC name of S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron (CID 87643178) is S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron.
What is the SMILES notation for S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron?
The canonical SMILES for S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron is CC(=O)Sc1ccc(C#C[c-]2[cH-][cH-][cH-][cH-]2)cc1.CC[c-]1cccc1.[Fe].
What is the InChIKey of S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron?
The InChIKey is BXEHEFXWZXOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11OS.C7H9.Fe/c1-12(16)17-15-10-8-14(9-11-15)7-6-13-4-2-3-5-13;1-2-7-5-3-4-6-7;/h2-5,8-11H,1H3;3-6H,2H2,1H3;/q-5;-1;.
What are the key properties of S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron?
S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron has a molecular weight of 388.31 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-cyclopentylethynyl)phenyl] ethanethioate;5-ethylcyclopenta-1,3-diene;iron is sourced from PubChem (CID 87643178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).