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

C20H17ClO3S — CID 54681237

IUPAC6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O
InChIInChI=1S/C20H17ClO3S/c1-12(2)15-8-3-4-9-18(15)25-19-16(22)11-17(24-20(19)23)13-6-5-7-14(21)10-13/h3-12,22H,1-2H3
InChIKeySKZIETYYFMFBNM-UHFFFAOYSA-N
MW372.87 g/mol
LogP5.94
Rot. Bonds4

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

6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681237) has the molecular formula C20H17ClO3S and a molecular weight of 372.87 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681237
Molecular FormulaC20H17ClO3S
Molecular Weight372.87 g/mol
Exact Mass372.06
IUPAC Name6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O
InChIInChI=1S/C20H17ClO3S/c1-12(2)15-8-3-4-9-18(15)25-19-16(22)11-17(24-20(19)23)13-6-5-7-14(21)10-13/h3-12,22H,1-2H3
InChIKeySKZIETYYFMFBNM-UHFFFAOYSA-N
XLogP5.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.87
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681237) is 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(Cl)c2)oc1=O.
What is the InChIKey of 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is SKZIETYYFMFBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3S/c1-12(2)15-8-3-4-9-18(15)25-19-16(22)11-17(24-20(19)23)13-6-5-7-14(21)10-13/h3-12,22H,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 372.87 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).