3-methylsulfonyl-1,2,3,6-tetrahydropyridine

C6H11NO2S — CID 123576503

IUPAC3-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)C1C=CCNC1
InChIInChI=1S/C6H11NO2S/c1-10(8,9)6-3-2-4-7-5-6/h2-3,6-7H,4-5H2,1H3
InChIKeyXGTUJGMYTMZZAP-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.44
Rot. Bonds1

About 3-methylsulfonyl-1,2,3,6-tetrahydropyridine

3-methylsulfonyl-1,2,3,6-tetrahydropyridine (PubChem CID 123576503) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-methylsulfonyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-methylsulfonyl-1,2,3,6-tetrahydropyridine
PubChem CID123576503
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)C1C=CCNC1
InChIInChI=1S/C6H11NO2S/c1-10(8,9)6-3-2-4-7-5-6/h2-3,6-7H,4-5H2,1H3
InChIKeyXGTUJGMYTMZZAP-UHFFFAOYSA-N
XLogP-0.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.44
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-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-methylsulfonyl-1,2,3,6-tetrahydropyridine (CID 123576503) is 3-methylsulfonyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-methylsulfonyl-1,2,3,6-tetrahydropyridine is CS(=O)(=O)C1C=CCNC1.
What is the InChIKey of 3-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The InChIKey is XGTUJGMYTMZZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-10(8,9)6-3-2-4-7-5-6/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-methylsulfonyl-1,2,3,6-tetrahydropyridine?
3-methylsulfonyl-1,2,3,6-tetrahydropyridine has a molecular weight of 161.23 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123576503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).