1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

C16H23NO2S — CID 43422150

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCCC(CO)C1
InChIInChI=1S/C16H23NO2S/c18-12-15-7-4-9-17(11-15)16(19)13-20-10-8-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7-13H2
InChIKeyLULZPUFJUUJTJH-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.19
Rot. Bonds6

About 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (PubChem CID 43422150) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
PubChem CID43422150
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCCC(CO)C1
InChIInChI=1S/C16H23NO2S/c18-12-15-7-4-9-17(11-15)16(19)13-20-10-8-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7-13H2
InChIKeyLULZPUFJUUJTJH-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 60956543
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870
(2-benzylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878417
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
1-[2-oxo-2-[(3S)-3-(2-phenylethyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 42216671
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-[(3R)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-5-phenylpentan-1-one
CID 26316227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (CID 43422150) is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is O=C(CSCCc1ccccc1)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The InChIKey is LULZPUFJUUJTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c18-12-15-7-4-9-17(11-15)16(19)13-20-10-8-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7-13H2.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone has a molecular weight of 293.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is sourced from PubChem (CID 43422150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).