3-(3-methylsulfonylpropylidene)piperidine

C9H17NO2S — CID 79879568

IUPAC3-(3-methylsulfonylpropylidene)piperidine
SMILESCS(=O)(=O)CCC=C1CCCNC1
InChIInChI=1S/C9H17NO2S/c1-13(11,12)7-3-5-9-4-2-6-10-8-9/h5,10H,2-4,6-8H2,1H3
InChIKeyASZPFBSZMHCYGD-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.73
Rot. Bonds3

About 3-(3-methylsulfonylpropylidene)piperidine

3-(3-methylsulfonylpropylidene)piperidine (PubChem CID 79879568) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylidene)piperidine.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylidene)piperidine
PubChem CID79879568
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(3-methylsulfonylpropylidene)piperidine
SMILESCS(=O)(=O)CCC=C1CCCNC1
InChIInChI=1S/C9H17NO2S/c1-13(11,12)7-3-5-9-4-2-6-10-8-9/h5,10H,2-4,6-8H2,1H3
InChIKeyASZPFBSZMHCYGD-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
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 3-(3-methylsulfonylpropylidene)piperidine?
The IUPAC name of 3-(3-methylsulfonylpropylidene)piperidine (CID 79879568) is 3-(3-methylsulfonylpropylidene)piperidine.
What is the SMILES notation for 3-(3-methylsulfonylpropylidene)piperidine?
The canonical SMILES for 3-(3-methylsulfonylpropylidene)piperidine is CS(=O)(=O)CCC=C1CCCNC1.
What is the InChIKey of 3-(3-methylsulfonylpropylidene)piperidine?
The InChIKey is ASZPFBSZMHCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13(11,12)7-3-5-9-4-2-6-10-8-9/h5,10H,2-4,6-8H2,1H3.
What are the key properties of 3-(3-methylsulfonylpropylidene)piperidine?
3-(3-methylsulfonylpropylidene)piperidine has a molecular weight of 203.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylidene)piperidine is sourced from PubChem (CID 79879568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).