1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one

C12H15F3N2O3S — CID 81310838

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)10-2-1-3-11(18)17(10)6-5-16-9-4-7-21(19,20)8-9/h1-3,9,16H,4-8H2
InChIKeyNYIMDENSUZLEKW-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.64
Rot. Bonds4

About 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310838) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310838
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)10-2-1-3-11(18)17(10)6-5-16-9-4-7-21(19,20)8-9/h1-3,9,16H,4-8H2
InChIKeyNYIMDENSUZLEKW-UHFFFAOYSA-N
XLogP0.64
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310838) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is NYIMDENSUZLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-12(14,15)10-2-1-3-11(18)17(10)6-5-16-9-4-7-21(19,20)8-9/h1-3,9,16H,4-8H2.
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 324.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).