6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

C25H20O4S2 — CID 11476420

IUPAC6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O4S2/c1-30-20-12-8-18(9-13-20)23-16-22(17-6-4-3-5-7-17)24(25(26)29-23)19-10-14-21(15-11-19)31(2,27)28/h3-16H,1-2H3
InChIKeyAJZNJPCIZIZPPQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.77
Rot. Bonds5

About 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11476420) has the molecular formula C25H20O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11476420
Molecular FormulaC25H20O4S2
Molecular Weight448.57 g/mol
Exact Mass448.08
IUPAC Name6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O4S2/c1-30-20-12-8-18(9-13-20)23-16-22(17-6-4-3-5-7-17)24(25(26)29-23)19-10-14-21(15-11-19)31(2,27)28/h3-16H,1-2H3
InChIKeyAJZNJPCIZIZPPQ-UHFFFAOYSA-N
XLogP5.77
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11476420) is 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is AJZNJPCIZIZPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4S2/c1-30-20-12-8-18(9-13-20)23-16-22(17-6-4-3-5-7-17)24(25(26)29-23)19-10-14-21(15-11-19)31(2,27)28/h3-16H,1-2H3.
What are the key properties of 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 448.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11476420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).