4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one

C13H12O4S — CID 54710132

IUPAC4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2ccsc2C)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-5-10(14)12(13(16)17-7)11(15)6-9-3-4-18-8(9)2/h3-5,14H,6H2,1-2H3
InChIKeyNNYJNFSJYSHJKY-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.45
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one

4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one (PubChem CID 54710132) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
PubChem CID54710132
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)Cc2ccsc2C)c(=O)o1
InChIInChI=1S/C13H12O4S/c1-7-5-10(14)12(13(16)17-7)11(15)6-9-3-4-18-8(9)2/h3-5,14H,6H2,1-2H3
InChIKeyNNYJNFSJYSHJKY-UHFFFAOYSA-N
XLogP2.45
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.45
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-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one (CID 54710132) is 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one is Cc1cc(O)c(C(=O)Cc2ccsc2C)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one?
The InChIKey is NNYJNFSJYSHJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-7-5-10(14)12(13(16)17-7)11(15)6-9-3-4-18-8(9)2/h3-5,14H,6H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one has a molecular weight of 264.30 g/mol, XLogP of 2.45, 3 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-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one is sourced from PubChem (CID 54710132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).