3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide

C8H7ClIN3S — CID 50742334

IUPAC3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESC[n+]1cccc(-c2nsnc2Cl)c1.[I-]
InChIInChI=1S/C8H7ClN3S.HI/c1-12-4-2-3-6(5-12)7-8(9)11-13-10-7;/h2-5H,1H3;1H/q+1;/p-1
InChIKeySKDWFKQVJIGJCO-UHFFFAOYSA-M
MW339.59 g/mol
LogP-1.31
Rot. Bonds1

About 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide

3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (PubChem CID 50742334) has the molecular formula C8H7ClIN3S and a molecular weight of 339.59 g/mol. Its IUPAC name is 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
PubChem CID50742334
Molecular FormulaC8H7ClIN3S
Molecular Weight339.59 g/mol
Exact Mass338.91
IUPAC Name3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide
SMILESC[n+]1cccc(-c2nsnc2Cl)c1.[I-]
InChIInChI=1S/C8H7ClN3S.HI/c1-12-4-2-3-6(5-12)7-8(9)11-13-10-7;/h2-5H,1H3;1H/q+1;/p-1
InChIKeySKDWFKQVJIGJCO-UHFFFAOYSA-M
XLogP-1.31
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide (CID 50742334) is 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is C[n+]1cccc(-c2nsnc2Cl)c1.[I-].
What is the InChIKey of 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
The InChIKey is SKDWFKQVJIGJCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClN3S.HI/c1-12-4-2-3-6(5-12)7-8(9)11-13-10-7;/h2-5H,1H3;1H/q+1;/p-1.
What are the key properties of 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide?
3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide has a molecular weight of 339.59 g/mol, XLogP of -1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 50742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).