1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one

C10H19NO3S — CID 117125827

IUPAC1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one
SMILESCCS(=O)(=O)C(=O)CCC1CCNCC1
InChIInChI=1S/C10H19NO3S/c1-2-15(13,14)10(12)4-3-9-5-7-11-8-6-9/h9,11H,2-8H2,1H3
InChIKeyFLZAHVHMKBYMBC-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.73
Rot. Bonds4

About 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one

1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one (PubChem CID 117125827) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one
PubChem CID117125827
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one
SMILESCCS(=O)(=O)C(=O)CCC1CCNCC1
InChIInChI=1S/C10H19NO3S/c1-2-15(13,14)10(12)4-3-9-5-7-11-8-6-9/h9,11H,2-8H2,1H3
InChIKeyFLZAHVHMKBYMBC-UHFFFAOYSA-N
XLogP0.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
propanoyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 174378538
6-methylsulfonyl-1-piperidin-4-ylhexan-3-one
CID 116563332
acetic acid;3-piperidin-4-ylpropanoyl chloride
CID 174419355
3-piperidin-4-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103876554
N-methyl-3-piperidin-4-yl-N-propan-2-ylpropanamide
CID 62211368
1-amino-4-piperidin-4-ylbutan-2-one
CID 56994536
5-methyl-1-piperidin-4-ylheptan-3-one
CID 116563326
N-(2-hydroxyethyl)-2-piperidin-4-yl-N-propylethanesulfonamide
CID 61426140
N-ethyl-3-piperidin-4-yl-N-propylpropanamide
CID 62210157
N-butan-2-yl-3-piperidin-4-ylpropanamide
CID 62210305
N-butan-2-yl-N-methyl-3-piperidin-4-ylpropanamide
CID 62210682

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one (CID 117125827) is 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one is CCS(=O)(=O)C(=O)CCC1CCNCC1.
What is the InChIKey of 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one?
The InChIKey is FLZAHVHMKBYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-2-15(13,14)10(12)4-3-9-5-7-11-8-6-9/h9,11H,2-8H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one?
1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one has a molecular weight of 233.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 117125827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).