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

C20H18O3S — CID 54681318

IUPAC4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3
InChIKeyKTIFKIQIKSWUCP-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.29
Rot. Bonds4

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

4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681318) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681318
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3
InChIKeyKTIFKIQIKSWUCP-UHFFFAOYSA-N
XLogP5.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681318) is 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is KTIFKIQIKSWUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3.
What are the key properties of 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 338.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).