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

C16H23NO2S — CID 62356079

IUPAC2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(11-14)16(19)13-20-12-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2
InChIKeyQCHFXBOMPOZANL-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.54
Rot. Bonds6

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

2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 62356079) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID62356079
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(11-14)16(19)13-20-12-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2
InChIKeyQCHFXBOMPOZANL-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775253
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43422150
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 62372000
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107229139
2-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 62356592
[3-(2-hydroxyethyl)piperidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 24964973
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone (CID 62356079) is 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCCC(CCO)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is QCHFXBOMPOZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(11-14)16(19)13-20-12-15-5-2-1-3-6-15/h1-3,5-6,14,18H,4,7-13H2.
What are the key properties of 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 293.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 62356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).