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

C14H17F2NO2S — CID 43421297

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCCCC1CO
InChIInChI=1S/C14H17F2NO2S/c15-10-4-5-13(12(16)7-10)20-9-14(19)17-6-2-1-3-11(17)8-18/h4-5,7,11,18H,1-3,6,8-9H2
InChIKeyZURXFONNRABKFK-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.43
Rot. Bonds4

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

2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43421297) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43421297
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCCCC1CO
InChIInChI=1S/C14H17F2NO2S/c15-10-4-5-13(12(16)7-10)20-9-14(19)17-6-2-1-3-11(17)8-18/h4-5,7,11,18H,1-3,6,8-9H2
InChIKeyZURXFONNRABKFK-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-((4-fluorophenyl)thio)ethan-1-one
CID 71795932
2-(4-Fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 19858420
2-(2-Fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 39965229
1-[2-(2-Fluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
CID 43092210
1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
CID 43132285
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
CID 43239884
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 43239914
1-[2-(2,4-Difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
CID 43245000
1-[3-(2-Fluorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 43356035
2-(4-fluorophenyl)sulfanyl-N-(4-hydroxycyclohexyl)acetamide
CID 43389132
2-(2-fluorophenyl)sulfanyl-N-(4-hydroxycyclohexyl)acetamide
CID 43389139
2-(4-fluorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390373

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43421297) is 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1F)N1CCCCC1CO.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is ZURXFONNRABKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-10-4-5-13(12(16)7-10)20-9-14(19)17-6-2-1-3-11(17)8-18/h4-5,7,11,18H,1-3,6,8-9H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 301.36 g/mol, XLogP of 2.43, 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-[2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43421297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).