3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

C13H17NO5S — CID 79169476

IUPAC3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCCS(=O)(=O)CCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-20(17,18)9-8-19-12-6-4-10(2)14-11(12)5-7-13(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyACVILYZCTKESKA-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.30
Rot. Bonds7

About 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid

3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (PubChem CID 79169476) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
PubChem CID79169476
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCCS(=O)(=O)CCOc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-20(17,18)9-8-19-12-6-4-10(2)14-11(12)5-7-13(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyACVILYZCTKESKA-UHFFFAOYSA-N
XLogP1.30
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 80693658
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169712
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
(E)-3-[6-methyl-3-[2-(1-methylimidazol-2-yl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 114528483
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
2-(bromomethyl)-3-(2-ethylsulfonylethoxy)-6-methylpyridine
CID 79169208
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 82929379

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid (CID 79169476) is 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is CCS(=O)(=O)CCOc1ccc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
The InChIKey is ACVILYZCTKESKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-20(17,18)9-8-19-12-6-4-10(2)14-11(12)5-7-13(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid?
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79169476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).