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

C14H17F2NO2S — CID 43421298

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCCC1CO
InChIInChI=1S/C14H17F2NO2S/c15-12-5-4-11(7-13(12)16)20-9-14(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8-9H2
InChIKeyMCXYCHNNVSWRAX-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.43
Rot. Bonds4

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

2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43421298) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43421298
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCCC1CO
InChIInChI=1S/C14H17F2NO2S/c15-12-5-4-11(7-13(12)16)20-9-14(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8-9H2
InChIKeyMCXYCHNNVSWRAX-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43421298) is 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSc1ccc(F)c(F)c1)N1CCCCC1CO.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is MCXYCHNNVSWRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-12-5-4-11(7-13(12)16)20-9-14(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8-9H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(3,4-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-(3,4-difluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43421298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).