methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate

C11H11F3N3O3S2+ — CID 154673671

IUPACmethyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H11F3N3O3S2/c1-20-22(18,19)7-6-17-4-2-8(3-5-17)9-15-10(16-21-9)11(12,13)14/h2-5H,6-7H2,1H3/q+1
InChIKeyLLCYTQXXVDSYDI-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate (PubChem CID 154673671) has the molecular formula C11H11F3N3O3S2+ and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate
PubChem CID154673671
Molecular FormulaC11H11F3N3O3S2+
Molecular Weight354.36 g/mol
Exact Mass354.02
IUPAC Namemethyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H11F3N3O3S2/c1-20-22(18,19)7-6-17-4-2-8(3-5-17)9-15-10(16-21-9)11(12,13)14/h2-5H,6-7H2,1H3/q+1
InChIKeyLLCYTQXXVDSYDI-UHFFFAOYSA-N
XLogP1.49
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate with MolForge

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Related Compounds

3-Methyl-5-pyridin-4-yl-1,2,4-thiadiazole
CID 12600756
3-Methyl-5-pyridin-3-yl-1,2,4-thiadiazole
CID 14763500
2-[3-(3-Methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetonitrile bromide
CID 76308926
5-(1-Ethylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76312619
3-Methyl-5-(1-prop-2-enylpyridin-1-ium-3-yl)-1,2,4-thiadiazole bromide
CID 76312621
5-(1-Butylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76316122
5-(1-Methylpyridin-1-ium-3-yl)-1,2,4-thiadiazole iodide
CID 76319852
5-(1-Butan-2-ylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76327052
3-Methyl-5-(1-methylpyridin-1-ium-3-yl)-1,2,4-thiadiazole iodide
CID 76330726
3-Methyl-5-(1-prop-2-ynylpyridin-1-ium-3-yl)-1,2,4-thiadiazole bromide
CID 76334316
1-[1-Methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine
CID 141219598
1-(1-Methylcyclohexa-2,4-dien-1-yl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
CID 141219608

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate (CID 154673671) is methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The InChIKey is LLCYTQXXVDSYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N3O3S2/c1-20-22(18,19)7-6-17-4-2-8(3-5-17)9-15-10(16-21-9)11(12,13)14/h2-5H,6-7H2,1H3/q+1.
What are the key properties of methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate has a molecular weight of 354.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 154673671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).