6-ethyl-3-methylsulfonyl-3,4-dihydropyridine

C8H13NO2S — CID 163689115

IUPAC6-ethyl-3-methylsulfonyl-3,4-dihydropyridine
SMILESCCC1=CCC(S(C)(=O)=O)C=N1
InChIInChI=1S/C8H13NO2S/c1-3-7-4-5-8(6-9-7)12(2,10)11/h4,6,8H,3,5H2,1-2H3
InChIKeyJRKSQZKRGVBBLI-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.17
Rot. Bonds2

About 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine

6-ethyl-3-methylsulfonyl-3,4-dihydropyridine (PubChem CID 163689115) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-ethyl-3-methylsulfonyl-3,4-dihydropyridine
PubChem CID163689115
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name6-ethyl-3-methylsulfonyl-3,4-dihydropyridine
SMILESCCC1=CCC(S(C)(=O)=O)C=N1
InChIInChI=1S/C8H13NO2S/c1-3-7-4-5-8(6-9-7)12(2,10)11/h4,6,8H,3,5H2,1-2H3
InChIKeyJRKSQZKRGVBBLI-UHFFFAOYSA-N
XLogP1.17
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dihydropyridin-6-yl)propane-1-sulfonic acid
CID 56612143
3-Methylsulfonyl-3,4-dihydropyridine
CID 68312049
6-Methyl-3-methylsulfanyl-3,4-dihydropyridine
CID 143707893
(2E)-2-[(Z)-but-2-enylidene]-3-methylidene-5-(methylsulfonylmethyl)pyridine
CID 142246195

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine?
The IUPAC name of 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine (CID 163689115) is 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine.
What is the SMILES notation for 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine?
The canonical SMILES for 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine is CCC1=CCC(S(C)(=O)=O)C=N1.
What is the InChIKey of 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine?
The InChIKey is JRKSQZKRGVBBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-7-4-5-8(6-9-7)12(2,10)11/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine?
6-ethyl-3-methylsulfonyl-3,4-dihydropyridine has a molecular weight of 187.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methylsulfonyl-3,4-dihydropyridine is sourced from PubChem (CID 163689115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).