1-[2-(benzenesulfinyl)ethyl]piperidin-4-one

C13H17NO2S — CID 18002155

IUPAC1-[2-(benzenesulfinyl)ethyl]piperidin-4-one
SMILESO=C1CCN(CCS(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO2S/c15-12-6-8-14(9-7-12)10-11-17(16)13-4-2-1-3-5-13/h1-5H,6-11H2
InChIKeyUPDPNZZCSVNONB-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.46
Rot. Bonds4

About 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one

1-[2-(benzenesulfinyl)ethyl]piperidin-4-one (PubChem CID 18002155) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]piperidin-4-one
PubChem CID18002155
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[2-(benzenesulfinyl)ethyl]piperidin-4-one
SMILESO=C1CCN(CCS(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO2S/c15-12-6-8-14(9-7-12)10-11-17(16)13-4-2-1-3-5-13/h1-5H,6-11H2
InChIKeyUPDPNZZCSVNONB-UHFFFAOYSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one (CID 18002155) is 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one is O=C1CCN(CCS(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one?
The InChIKey is UPDPNZZCSVNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-12-6-8-14(9-7-12)10-11-17(16)13-4-2-1-3-5-13/h1-5H,6-11H2.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one?
1-[2-(benzenesulfinyl)ethyl]piperidin-4-one has a molecular weight of 251.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]piperidin-4-one is sourced from PubChem (CID 18002155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).