4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one

C12H10O3S — CID 54694326

IUPAC4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one
SMILESCc1cc(O)c(Sc2ccccc2)c(=O)o1
InChIInChI=1S/C12H10O3S/c1-8-7-10(13)11(12(14)15-8)16-9-5-3-2-4-6-9/h2-7,13H,1H3
InChIKeySZRWYWZYJHGAFX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.81
Rot. Bonds2

About 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one

4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one (PubChem CID 54694326) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one
PubChem CID54694326
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one
SMILESCc1cc(O)c(Sc2ccccc2)c(=O)o1
InChIInChI=1S/C12H10O3S/c1-8-7-10(13)11(12(14)15-8)16-9-5-3-2-4-6-9/h2-7,13H,1H3
InChIKeySZRWYWZYJHGAFX-UHFFFAOYSA-N
XLogP2.81
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.81
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-phenylsulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one (CID 54694326) is 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one is Cc1cc(O)c(Sc2ccccc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one?
The InChIKey is SZRWYWZYJHGAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-8-7-10(13)11(12(14)15-8)16-9-5-3-2-4-6-9/h2-7,13H,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one?
4-hydroxy-6-methyl-3-phenylsulfanylpyran-2-one has a molecular weight of 234.28 g/mol, XLogP of 2.81, 2 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-phenylsulfanylpyran-2-one is sourced from PubChem (CID 54694326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).