4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one

C14H14O4S — CID 54709999

IUPAC4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)CCCc2cccs2)c(=O)o1
InChIInChI=1S/C14H14O4S/c1-9-8-12(16)13(14(17)18-9)11(15)6-2-4-10-5-3-7-19-10/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyLPLBQMOASXHTFH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.92
Rot. Bonds5

About 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one

4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one (PubChem CID 54709999) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one
PubChem CID54709999
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)CCCc2cccs2)c(=O)o1
InChIInChI=1S/C14H14O4S/c1-9-8-12(16)13(14(17)18-9)11(15)6-2-4-10-5-3-7-19-10/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyLPLBQMOASXHTFH-UHFFFAOYSA-N
XLogP2.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one (CID 54709999) is 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one is Cc1cc(O)c(C(=O)CCCc2cccs2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one?
The InChIKey is LPLBQMOASXHTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-8-12(16)13(14(17)18-9)11(15)6-2-4-10-5-3-7-19-10/h3,5,7-8,16H,2,4,6H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one?
4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(4-thiophen-2-ylbutanoyl)pyran-2-one is sourced from PubChem (CID 54709999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).