6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one

C13H17F2NO3S — CID 157381095

IUPAC6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one
SMILESCCSCC(=O)c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C13H17F2NO3S/c1-4-20-7-10(17)9-5-6-11(16(3)12(9)18)19-8-13(2,14)15/h5-6H,4,7-8H2,1-3H3
InChIKeyBKWURNBLNSMFNT-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.36
Rot. Bonds7

About 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one

6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one (PubChem CID 157381095) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one
PubChem CID157381095
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one
SMILESCCSCC(=O)c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C13H17F2NO3S/c1-4-20-7-10(17)9-5-6-11(16(3)12(9)18)19-8-13(2,14)15/h5-6H,4,7-8H2,1-3H3
InChIKeyBKWURNBLNSMFNT-UHFFFAOYSA-N
XLogP2.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one?
The IUPAC name of 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one (CID 157381095) is 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one.
What is the SMILES notation for 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one?
The canonical SMILES for 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one is CCSCC(=O)c1ccc(OCC(C)(F)F)n(C)c1=O.
What is the InChIKey of 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one?
The InChIKey is BKWURNBLNSMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-4-20-7-10(17)9-5-6-11(16(3)12(9)18)19-8-13(2,14)15/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one?
6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one has a molecular weight of 305.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoropropoxy)-3-(2-ethylsulfanylacetyl)-1-methylpyridin-2-one is sourced from PubChem (CID 157381095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).