[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid

C8H7BrN3O3S2+ — CID 155053835

IUPAC[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[n+]1ccc(-c2nc(Br)ns2)cc1
InChIInChI=1S/C8H6BrN3O3S2/c9-8-10-7(16-11-8)6-1-3-12(4-2-6)5-17(13,14)15/h1-4H,5H2/p+1
InChIKeyIEGTWTFCOZPNLW-UHFFFAOYSA-O
MW337.20 g/mol
LogP1.10
Rot. Bonds3

About [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid

[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid (PubChem CID 155053835) has the molecular formula C8H7BrN3O3S2+ and a molecular weight of 337.20 g/mol. Its IUPAC name is [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
PubChem CID155053835
Molecular FormulaC8H7BrN3O3S2+
Molecular Weight337.20 g/mol
Exact Mass335.91
IUPAC Name[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[n+]1ccc(-c2nc(Br)ns2)cc1
InChIInChI=1S/C8H6BrN3O3S2/c9-8-10-7(16-11-8)6-1-3-12(4-2-6)5-17(13,14)15/h1-4H,5H2/p+1
InChIKeyIEGTWTFCOZPNLW-UHFFFAOYSA-O
XLogP1.10
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The IUPAC name of [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid (CID 155053835) is [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid.
What is the SMILES notation for [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The canonical SMILES for [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid is O=S(=O)(O)C[n+]1ccc(-c2nc(Br)ns2)cc1.
What is the InChIKey of [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The InChIKey is IEGTWTFCOZPNLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6BrN3O3S2/c9-8-10-7(16-11-8)6-1-3-12(4-2-6)5-17(13,14)15/h1-4H,5H2/p+1.
What are the key properties of [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
[4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid has a molecular weight of 337.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 155053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).