2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C13H15F2NO2S — CID 55065322

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCC(CO)C1
InChIInChI=1S/C13H15F2NO2S/c14-10-1-2-12(11(15)5-10)19-8-13(18)16-4-3-9(6-16)7-17/h1-2,5,9,17H,3-4,6-8H2
InChIKeyDWOACCUDNXVRQM-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.90
Rot. Bonds4

About 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 55065322) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID55065322
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCC(CO)C1
InChIInChI=1S/C13H15F2NO2S/c14-10-1-2-12(11(15)5-10)19-8-13(18)16-4-3-9(6-16)7-17/h1-2,5,9,17H,3-4,6-8H2
InChIKeyDWOACCUDNXVRQM-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.90
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-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 55065322) is 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1F)N1CCC(CO)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DWOACCUDNXVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-10-1-2-12(11(15)5-10)19-8-13(18)16-4-3-9(6-16)7-17/h1-2,5,9,17H,3-4,6-8H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 287.33 g/mol, XLogP of 1.90, 4 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-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55065322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).