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

C20H18O4S — CID 54718682

IUPAC4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O
InChIInChI=1S/C20H18O4S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,21-22H,1-2H3
InChIKeyPSMFZJGARFLDCA-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.99
Rot. Bonds4

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

4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54718682) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54718682
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O
InChIInChI=1S/C20H18O4S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,21-22H,1-2H3
InChIKeyPSMFZJGARFLDCA-UHFFFAOYSA-N
XLogP4.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54718682) is 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is PSMFZJGARFLDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-12(2)15-5-3-4-6-18(15)25-19-16(22)11-17(24-20(19)23)13-7-9-14(21)10-8-13/h3-12,21-22H,1-2H3.
What are the key properties of 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 354.43 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54718682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).