5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine

C8H15NO2S — CID 117125555

IUPAC5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)CCC1=CCCNC1
InChIInChI=1S/C8H15NO2S/c1-12(10,11)6-4-8-3-2-5-9-7-8/h3,9H,2,4-7H2,1H3
InChIKeyFJJAQZHTBLAFCF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.34
Rot. Bonds3

About 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine

5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 117125555) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine
PubChem CID117125555
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)CCC1=CCCNC1
InChIInChI=1S/C8H15NO2S/c1-12(10,11)6-4-8-3-2-5-9-7-8/h3,9H,2,4-7H2,1H3
InChIKeyFJJAQZHTBLAFCF-UHFFFAOYSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.34
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 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine (CID 117125555) is 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine is CS(=O)(=O)CCC1=CCCNC1.
What is the InChIKey of 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is FJJAQZHTBLAFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-12(10,11)6-4-8-3-2-5-9-7-8/h3,9H,2,4-7H2,1H3.
What are the key properties of 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine?
5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).