1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

C16H23NO2S — CID 107229139

IUPAC1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(12-14)16(19)15(20)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18,20H,4,7-12H2
InChIKeyFLPHSIJDRGVJMW-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.15
Rot. Bonds5

About 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one

1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107229139) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107229139
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCCC(CCO)C1
InChIInChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(12-14)16(19)15(20)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18,20H,4,7-12H2
InChIKeyFLPHSIJDRGVJMW-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107229128
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036847
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
4-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 107217065
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
2,3-dihydro-1H-inden-2-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 106703940
3-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 114797349

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one (CID 107229139) is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is FLPHSIJDRGVJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c18-10-8-14-7-4-9-17(12-14)16(19)15(20)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18,20H,4,7-12H2.
What are the key properties of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one?
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107229139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).