1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one

C10H17NO3S — CID 53239087

IUPAC1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCSCCO)CC1
InChIInChI=1S/C10H17NO3S/c12-6-8-15-7-3-10(14)11-4-1-9(13)2-5-11/h12H,1-8H2
InChIKeyJXQQTEUZHPKEJR-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.29
Rot. Bonds5

About 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one

1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 53239087) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID53239087
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCSCCO)CC1
InChIInChI=1S/C10H17NO3S/c12-6-8-15-7-3-10(14)11-4-1-9(13)2-5-11/h12H,1-8H2
InChIKeyJXQQTEUZHPKEJR-UHFFFAOYSA-N
XLogP0.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Hydroxypiperidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 43415967
1-(3-(Methylsulfanyl)propanoyl)piperidin-4-one
CID 60638995
1-Piperidin-1-yl-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylethanone
CID 114236020
3-(2-Hydroxyethylsulfonyl)-1-piperidin-1-ylpropan-1-one
CID 57607444
3-(2-Hydroxyethylsulfanyl)-1-piperidin-1-ylpropan-1-one
CID 57607447
N-(hydroxymethyl)-N-(4-oxopentyl)-3-propylsulfanylbutanamide
CID 89011611
2-Hydroxy-3-methylsulfanyl-1-piperidin-1-ylpropan-1-one
CID 123851445
Ethanol;1-thiomorpholin-4-ylpropan-1-one
CID 144239373
Methanol;2-methyl-1-(4-methylsulfanylpiperidin-1-yl)propan-1-one
CID 145332389
1-[3-(2-Sulfanylethylsulfanyl)propanoyl]piperidin-4-one
CID 24797019
1-(2-Tert-butylsulfanylacetyl)piperidin-4-one
CID 43218141
2-(2-Hydroxyethylsulfanyl)-1-piperidin-1-ylpropan-1-one
CID 43389391

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (CID 53239087) is 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is O=C1CCN(C(=O)CCSCCO)CC1.
What is the InChIKey of 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is JXQQTEUZHPKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c12-6-8-15-7-3-10(14)11-4-1-9(13)2-5-11/h12H,1-8H2.
What are the key properties of 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 231.32 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 53239087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).