6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C20H16Cl2O3S — CID 54681260

IUPAC6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)c(Cl)c2)oc1=O
InChIInChI=1S/C20H16Cl2O3S/c1-11(2)13-5-3-4-6-18(13)26-19-16(23)10-17(25-20(19)24)12-7-8-14(21)15(22)9-12/h3-11,23H,1-2H3
InChIKeyCWJYRKNPQDOXNZ-UHFFFAOYSA-N
MW407.32 g/mol
LogP6.59
Rot. Bonds4

About 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681260) has the molecular formula C20H16Cl2O3S and a molecular weight of 407.32 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681260
Molecular FormulaC20H16Cl2O3S
Molecular Weight407.32 g/mol
Exact Mass406.02
IUPAC Name6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)c(Cl)c2)oc1=O
InChIInChI=1S/C20H16Cl2O3S/c1-11(2)13-5-3-4-6-18(13)26-19-16(23)10-17(25-20(19)24)12-7-8-14(21)15(22)9-12/h3-11,23H,1-2H3
InChIKeyCWJYRKNPQDOXNZ-UHFFFAOYSA-N
XLogP6.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681260) is 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)c(Cl)c2)oc1=O.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is CWJYRKNPQDOXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O3S/c1-11(2)13-5-3-4-6-18(13)26-19-16(23)10-17(25-20(19)24)12-7-8-14(21)15(22)9-12/h3-11,23H,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 407.32 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).