6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one

C20H17FO4S2 — CID 11315675

IUPAC6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one
SMILESCCSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H17FO4S2/c1-3-26-18-12-17(13-4-8-15(21)9-5-13)19(20(22)25-18)14-6-10-16(11-7-14)27(2,23)24/h4-12H,3H2,1-2H3
InChIKeyBQCBLVQBDDUESJ-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.63
Rot. Bonds5

About 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one

6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one (PubChem CID 11315675) has the molecular formula C20H17FO4S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one.

Molecular Properties

Compound Name6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one
PubChem CID11315675
Molecular FormulaC20H17FO4S2
Molecular Weight404.48 g/mol
Exact Mass404.06
IUPAC Name6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one
SMILESCCSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H17FO4S2/c1-3-26-18-12-17(13-4-8-15(21)9-5-13)19(20(22)25-18)14-6-10-16(11-7-14)27(2,23)24/h4-12H,3H2,1-2H3
InChIKeyBQCBLVQBDDUESJ-UHFFFAOYSA-N
XLogP4.63
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one?
The IUPAC name of 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one (CID 11315675) is 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one.
What is the SMILES notation for 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one?
The canonical SMILES for 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one is CCSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one?
The InChIKey is BQCBLVQBDDUESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO4S2/c1-3-26-18-12-17(13-4-8-15(21)9-5-13)19(20(22)25-18)14-6-10-16(11-7-14)27(2,23)24/h4-12H,3H2,1-2H3.
What are the key properties of 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one?
6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one has a molecular weight of 404.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyran-2-one is sourced from PubChem (CID 11315675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).