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

C19H16O4S2 — CID 11406134

IUPAC6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3
InChIKeyLBGUOUZNDJKAIJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.10
Rot. Bonds4

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

6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11406134) has the molecular formula C19H16O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11406134
Molecular FormulaC19H16O4S2
Molecular Weight372.47 g/mol
Exact Mass372.05
IUPAC Name6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3
InChIKeyLBGUOUZNDJKAIJ-UHFFFAOYSA-N
XLogP4.10
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11406134) is 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is LBGUOUZNDJKAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3.
What are the key properties of 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 372.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11406134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).