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

C20H18O4S2 — CID 10249568

IUPAC6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
InChIKeyUKLQAJUWDDRARX-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.49
Rot. Bonds5

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

6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 10249568) has the molecular formula C20H18O4S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID10249568
Molecular FormulaC20H18O4S2
Molecular Weight386.49 g/mol
Exact Mass386.06
IUPAC Name6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
InChIKeyUKLQAJUWDDRARX-UHFFFAOYSA-N
XLogP4.49
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 10249568) is 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is UKLQAJUWDDRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3.
What are the key properties of 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 386.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 10249568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).