1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone

C11H12F3NO3S2 — CID 122142055

IUPAC1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1SCCS(C)(=O)=O
InChIInChI=1S/C11H12F3NO3S2/c1-7(16)8-3-4-9(11(12,13)14)15-10(8)19-5-6-20(2,17)18/h3-4H,5-6H2,1-2H3
InChIKeyZLUJBEKXPLBEET-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone

1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 122142055) has the molecular formula C11H12F3NO3S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID122142055
Molecular FormulaC11H12F3NO3S2
Molecular Weight327.35 g/mol
Exact Mass327.02
IUPAC Name1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1SCCS(C)(=O)=O
InChIInChI=1S/C11H12F3NO3S2/c1-7(16)8-3-4-9(11(12,13)14)15-10(8)19-5-6-20(2,17)18/h3-4H,5-6H2,1-2H3
InChIKeyZLUJBEKXPLBEET-UHFFFAOYSA-N
XLogP2.44
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 122142055) is 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)c1ccc(C(F)(F)F)nc1SCCS(C)(=O)=O.
What is the InChIKey of 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is ZLUJBEKXPLBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S2/c1-7(16)8-3-4-9(11(12,13)14)15-10(8)19-5-6-20(2,17)18/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 327.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 122142055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).