4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one

C22H22O3S — CID 54681208

IUPAC4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one
SMILESCC(C)CC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H22O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3-12,14-15,20,23H,13H2,1-2H3
InChIKeyXFVAZZZKQWGAJJ-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.89
Rot. Bonds6

About 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one

4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one (PubChem CID 54681208) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one
PubChem CID54681208
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one
SMILESCC(C)CC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H22O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3-12,14-15,20,23H,13H2,1-2H3
InChIKeyXFVAZZZKQWGAJJ-UHFFFAOYSA-N
XLogP5.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one (CID 54681208) is 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one is CC(C)CC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one?
The InChIKey is XFVAZZZKQWGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-15(2)13-20(26-17-11-7-4-8-12-17)21-18(23)14-19(25-22(21)24)16-9-5-3-6-10-16/h3-12,14-15,20,23H,13H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one?
4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one has a molecular weight of 366.48 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methyl-1-phenylsulfanylbutyl)-6-phenylpyran-2-one is sourced from PubChem (CID 54681208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).