1-prop-2-enylsulfonylpiperidin-4-one

C8H13NO3S — CID 174458875

IUPAC1-prop-2-enylsulfonylpiperidin-4-one
SMILESC=CCS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C8H13NO3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2H,1,3-7H2
InChIKeyQJNDOVITLBJDBQ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.17
Rot. Bonds3

About 1-prop-2-enylsulfonylpiperidin-4-one

1-prop-2-enylsulfonylpiperidin-4-one (PubChem CID 174458875) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-prop-2-enylsulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-prop-2-enylsulfonylpiperidin-4-one
PubChem CID174458875
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name1-prop-2-enylsulfonylpiperidin-4-one
SMILESC=CCS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C8H13NO3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2H,1,3-7H2
InChIKeyQJNDOVITLBJDBQ-UHFFFAOYSA-N
XLogP0.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfonylpiperidin-4-one?
The IUPAC name of 1-prop-2-enylsulfonylpiperidin-4-one (CID 174458875) is 1-prop-2-enylsulfonylpiperidin-4-one.
What is the SMILES notation for 1-prop-2-enylsulfonylpiperidin-4-one?
The canonical SMILES for 1-prop-2-enylsulfonylpiperidin-4-one is C=CCS(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-prop-2-enylsulfonylpiperidin-4-one?
The InChIKey is QJNDOVITLBJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2H,1,3-7H2.
What are the key properties of 1-prop-2-enylsulfonylpiperidin-4-one?
1-prop-2-enylsulfonylpiperidin-4-one has a molecular weight of 203.26 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfonylpiperidin-4-one is sourced from PubChem (CID 174458875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).