2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone

C13H15F2NO2S — CID 43393872

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C13H15F2NO2S/c14-11-4-3-10(6-12(11)15)19-8-13(18)16-5-1-2-9(17)7-16/h3-4,6,9,17H,1-2,5,7-8H2
InChIKeyXIWIZYINRGCHKZ-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.04
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone

2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone (PubChem CID 43393872) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
PubChem CID43393872
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCC(O)C1
InChIInChI=1S/C13H15F2NO2S/c14-11-4-3-10(6-12(11)15)19-8-13(18)16-5-1-2-9(17)7-16/h3-4,6,9,17H,1-2,5,7-8H2
InChIKeyXIWIZYINRGCHKZ-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone (CID 43393872) is 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone is O=C(CSc1ccc(F)c(F)c1)N1CCCC(O)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone?
The InChIKey is XIWIZYINRGCHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-11-4-3-10(6-12(11)15)19-8-13(18)16-5-1-2-9(17)7-16/h3-4,6,9,17H,1-2,5,7-8H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone has a molecular weight of 287.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 43393872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).