3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one

C15H20FNO2S — CID 43421438

IUPAC3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCCCC1CO
InChIInChI=1S/C15H20FNO2S/c16-12-4-6-14(7-5-12)20-10-8-15(19)17-9-2-1-3-13(17)11-18/h4-7,13,18H,1-3,8-11H2
InChIKeySECHLCFNGDLYBT-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.68
Rot. Bonds5

About 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 43421438) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID43421438
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)cc1)N1CCCCC1CO
InChIInChI=1S/C15H20FNO2S/c16-12-4-6-14(7-5-12)20-10-8-15(19)17-9-2-1-3-13(17)11-18/h4-7,13,18H,1-3,8-11H2
InChIKeySECHLCFNGDLYBT-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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
4-Hydroxy-5-(phenylsulfanyl)-1-(piperidin-1-yl)pentan-1-one
CID 129755433
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
3-(4-fluorophenyl)sulfanyl-N-(4-hydroxycyclohexyl)propanamide
CID 43389137

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 43421438) is 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccc(F)cc1)N1CCCCC1CO.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is SECHLCFNGDLYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-12-4-6-14(7-5-12)20-10-8-15(19)17-9-2-1-3-13(17)11-18/h4-7,13,18H,1-3,8-11H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 297.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 43421438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).