5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one

C16H14O3S — CID 136898326

IUPAC5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC(=O)c1ccc(C#CC2(C)SC(=O)C(C)=C2O)cc1
InChIInChI=1S/C16H14O3S/c1-10-14(18)16(3,20-15(10)19)9-8-12-4-6-13(7-5-12)11(2)17/h4-7,18H,1-3H3
InChIKeyQWEUWSJDSZYEDK-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.10
Rot. Bonds1

About 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one

5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 136898326) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID136898326
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC(=O)c1ccc(C#CC2(C)SC(=O)C(C)=C2O)cc1
InChIInChI=1S/C16H14O3S/c1-10-14(18)16(3,20-15(10)19)9-8-12-4-6-13(7-5-12)11(2)17/h4-7,18H,1-3H3
InChIKeyQWEUWSJDSZYEDK-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one (CID 136898326) is 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one is CC(=O)c1ccc(C#CC2(C)SC(=O)C(C)=C2O)cc1.
What is the InChIKey of 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is QWEUWSJDSZYEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-10-14(18)16(3,20-15(10)19)9-8-12-4-6-13(7-5-12)11(2)17/h4-7,18H,1-3H3.
What are the key properties of 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 286.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylphenyl)ethynyl]-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 136898326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).