2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C23H24F2O3S — CID 90196365

IUPAC2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)c(F)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H24F2O3S/c1-12-7-13(2)21(14(3)8-12)22-19(26)10-20(28-23(22)27)15(4)11-29-16-5-6-17(24)18(25)9-16/h5-9,15,20,26H,10-11H2,1-4H3
InChIKeyUJXXJEAKNGHGOP-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.90
Rot. Bonds5

About 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 90196365) has the molecular formula C23H24F2O3S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID90196365
Molecular FormulaC23H24F2O3S
Molecular Weight418.51 g/mol
Exact Mass418.14
IUPAC Name2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)c(F)c3)OC2=O)c(C)c1
InChIInChI=1S/C23H24F2O3S/c1-12-7-13(2)21(14(3)8-12)22-19(26)10-20(28-23(22)27)15(4)11-29-16-5-6-17(24)18(25)9-16/h5-9,15,20,26H,10-11H2,1-4H3
InChIKeyUJXXJEAKNGHGOP-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 90196365) is 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)c(F)c3)OC2=O)c(C)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is UJXXJEAKNGHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O3S/c1-12-7-13(2)21(14(3)8-12)22-19(26)10-20(28-23(22)27)15(4)11-29-16-5-6-17(24)18(25)9-16/h5-9,15,20,26H,10-11H2,1-4H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 418.51 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 90196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).