4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one

C14H14O4S — CID 54732516

IUPAC4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one
SMILESCc1ccc(CS(=O)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C14H14O4S/c1-9-3-5-11(6-4-9)8-19(17)13-12(15)7-10(2)18-14(13)16/h3-7,15H,8H2,1-2H3
InChIKeyTWHJCWXUEYLCEF-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.27
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one

4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one (PubChem CID 54732516) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one
PubChem CID54732516
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one
SMILESCc1ccc(CS(=O)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C14H14O4S/c1-9-3-5-11(6-4-9)8-19(17)13-12(15)7-10(2)18-14(13)16/h3-7,15H,8H2,1-2H3
InChIKeyTWHJCWXUEYLCEF-UHFFFAOYSA-N
XLogP2.27
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one (CID 54732516) is 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one is Cc1ccc(CS(=O)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one?
The InChIKey is TWHJCWXUEYLCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-3-5-11(6-4-9)8-19(17)13-12(15)7-10(2)18-14(13)16/h3-7,15H,8H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(4-methylphenyl)methylsulfinyl]pyran-2-one is sourced from PubChem (CID 54732516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).