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

C12H13F2NO2S — CID 55130767

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCC(O)C1
InChIInChI=1S/C12H13F2NO2S/c13-8-1-2-11(10(14)5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2
InChIKeyCKQXYFGGLNICQH-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.65
Rot. Bonds3

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

2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 55130767) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID55130767
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCC(O)C1
InChIInChI=1S/C12H13F2NO2S/c13-8-1-2-11(10(14)5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2
InChIKeyCKQXYFGGLNICQH-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 55130767) is 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is O=C(CSc1ccc(F)cc1F)N1CCC(O)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is CKQXYFGGLNICQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-8-1-2-11(10(14)5-8)18-7-12(17)15-4-3-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 273.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 55130767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).