1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

C16H23NO2S — CID 60956543

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C16H23NO2S/c18-12-15-6-9-17(10-7-15)16(19)13-20-11-8-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2
InChIKeyYTYDOQWMXPRAJT-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.19
Rot. Bonds6

About 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone

1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (PubChem CID 60956543) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
PubChem CID60956543
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
SMILESO=C(CSCCc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C16H23NO2S/c18-12-15-6-9-17(10-7-15)16(19)13-20-11-8-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2
InChIKeyYTYDOQWMXPRAJT-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-(2-phenylethylsulfanyl)ethanone
CID 43422150
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43415653
4-(hydroxymethyl)-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 118398509
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
N-(2,2-dimethyl-5-phenylpentyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111176017
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone (CID 60956543) is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is O=C(CSCCc1ccccc1)N1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
The InChIKey is YTYDOQWMXPRAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c18-12-15-6-9-17(10-7-15)16(19)13-20-11-8-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone?
1-[4-(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-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone is sourced from PubChem (CID 60956543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).