1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

C16H23NO2S — CID 172908558

IUPAC1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](CCO)C1
InChIInChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1
InChIKeyPSOHAIREGZLFPX-CYBMUJFWSA-N
MW293.43 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (PubChem CID 172908558) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
PubChem CID172908558
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](CCO)C1
InChIInChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1
InChIKeyPSOHAIREGZLFPX-CYBMUJFWSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908542
1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908544
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908555
(3S,5S)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide
CID 172908578
(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide
CID 172908617
(3R,5S)-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3,5-dicarboxamide
CID 172908620
3-Cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
CID 14899705
4-Hydroxy-5-[(4-methylphenyl)sulfanyl]-1-(piperidin-1-yl)pentan-1-one
CID 129755516
[2-(Difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957273
[2-(Difluoromethylsulfanyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62358280
2-(4-Fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 109874144
2-(2-Fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 109874297

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (CID 172908558) is 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1CC(=O)N1CCC[C@H](CCO)C1.
What is the InChIKey of 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The InChIKey is PSOHAIREGZLFPX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone has a molecular weight of 293.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 172908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).