3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

C15H20FNO2S — CID 43422214

IUPAC3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCCC(CO)C1
InChIInChI=1S/C15H20FNO2S/c16-13-5-1-2-6-14(13)20-9-7-15(19)17-8-3-4-12(10-17)11-18/h1-2,5-6,12,18H,3-4,7-11H2
InChIKeyDVHPEJPGIUXQDT-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.54
Rot. Bonds5

About 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 43422214) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID43422214
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1F)N1CCCC(CO)C1
InChIInChI=1S/C15H20FNO2S/c16-13-5-1-2-6-14(13)20-9-7-15(19)17-8-3-4-12(10-17)11-18/h1-2,5-6,12,18H,3-4,7-11H2
InChIKeyDVHPEJPGIUXQDT-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(phenylthio)acetyl]piperidin-4-ol
CID 70780417
{3-(2,4-Difluorobenzyl)-1-[(phenylthio)acetyl]-3-piperidinyl}methanol
CID 45212706
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
5-Hydroxy-1-(piperidin-1-yl)-6-(phenylsulfanyl) hexan-1-one
CID 129757329
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25375017
1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25375021
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 43091915
1-[2-(2-Fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43092127
1-[3-(2-Fluorophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 43170462
1-[2-(2-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 43238001
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239630

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 43422214) is 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccccc1F)N1CCCC(CO)C1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is DVHPEJPGIUXQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-13-5-1-2-6-14(13)20-9-7-15(19)17-8-3-4-12(10-17)11-18/h1-2,5-6,12,18H,3-4,7-11H2.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 297.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 43422214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).