1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

C14H19NO2S — CID 172908555

IUPAC1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyIIOAYFHECFIEIZ-LBPRGKRZSA-N
MW265.38 g/mol
LogP1.93
Rot. Bonds3

About 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (PubChem CID 172908555) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
PubChem CID172908555
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyIIOAYFHECFIEIZ-LBPRGKRZSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-4-[phenyl(phenylthio)acetyl]morpholine
CID 2904745
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(4-methylsulfanyl-phenyl)-ethanone
CID 44458640
1-[(2R)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310500
1-[(2S)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310513
1-[(2R)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310528
1-[(2S)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 44310529
(3R*,4R*)-4-ethyl-1-[4-(methylthio)benzoyl]piperidine-3,4-diol
CID 70761887
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[3-(methylthio)phenyl]acetamide
CID 70762743
1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908544
1-(3-Hydroxyazetidin-1-yl)-2-(2-methylsulfanylphenyl)ethanone
CID 172908534
(2S)-4-[2-(2-methylsulfanylphenyl)acetyl]morpholine-2-carboxamide
CID 172908543
1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
CID 172908558

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (CID 172908555) is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1CC(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The InChIKey is IIOAYFHECFIEIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone has a molecular weight of 265.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 172908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).