4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C22H22O5S — CID 54718683

IUPAC4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCO)cc2)oc1=O
InChIInChI=1S/C22H22O5S/c1-14(2)17-5-3-4-6-20(17)28-21-18(24)13-19(27-22(21)25)15-7-9-16(10-8-15)26-12-11-23/h3-10,13-14,23-24H,11-12H2,1-2H3
InChIKeyOJSSJEHWCFBWGJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.66
Rot. Bonds7

About 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54718683) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54718683
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCO)cc2)oc1=O
InChIInChI=1S/C22H22O5S/c1-14(2)17-5-3-4-6-20(17)28-21-18(24)13-19(27-22(21)25)15-7-9-16(10-8-15)26-12-11-23/h3-10,13-14,23-24H,11-12H2,1-2H3
InChIKeyOJSSJEHWCFBWGJ-UHFFFAOYSA-N
XLogP4.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54718683) is 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCO)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is OJSSJEHWCFBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-14(2)17-5-3-4-6-20(17)28-21-18(24)13-19(27-22(21)25)15-7-9-16(10-8-15)26-12-11-23/h3-10,13-14,23-24H,11-12H2,1-2H3.
What are the key properties of 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 398.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54718683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).