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

C8H8N3O3S2+ — CID 154673730

IUPAC[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[n+]1ccc(-c2ncns2)cc1
InChIInChI=1S/C8H7N3O3S2/c12-16(13,14)6-11-3-1-7(2-4-11)8-9-5-10-15-8/h1-5H,6H2/p+1
InChIKeyVJKBRBVDFRGUQF-UHFFFAOYSA-O
MW258.30 g/mol
LogP0.34
Rot. Bonds3

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

[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid (PubChem CID 154673730) has the molecular formula C8H8N3O3S2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
PubChem CID154673730
Molecular FormulaC8H8N3O3S2+
Molecular Weight258.30 g/mol
Exact Mass258.00
IUPAC Name[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[n+]1ccc(-c2ncns2)cc1
InChIInChI=1S/C8H7N3O3S2/c12-16(13,14)6-11-3-1-7(2-4-11)8-9-5-10-15-8/h1-5H,6H2/p+1
InChIKeyVJKBRBVDFRGUQF-UHFFFAOYSA-O
XLogP0.34
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.34
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'}

Analyze [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The IUPAC name of [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid (CID 154673730) is [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid.
What is the SMILES notation for [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The canonical SMILES for [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid is O=S(=O)(O)C[n+]1ccc(-c2ncns2)cc1.
What is the InChIKey of [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
The InChIKey is VJKBRBVDFRGUQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N3O3S2/c12-16(13,14)6-11-3-1-7(2-4-11)8-9-5-10-15-8/h1-5H,6H2/p+1.
What are the key properties of [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid?
[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 154673730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).