5-bromo-3-(thian-4-yl)pyridazine

C9H11BrN2S — CID 117105171

IUPAC5-bromo-3-(thian-4-yl)pyridazine
SMILESBrc1cnnc(C2CCSCC2)c1
InChIInChI=1S/C9H11BrN2S/c10-8-5-9(12-11-6-8)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyTWWGIXSCBTUCKR-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.85
Rot. Bonds1

About 5-bromo-3-(thian-4-yl)pyridazine

5-bromo-3-(thian-4-yl)pyridazine (PubChem CID 117105171) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 5-bromo-3-(thian-4-yl)pyridazine.

Molecular Properties

Compound Name5-bromo-3-(thian-4-yl)pyridazine
PubChem CID117105171
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name5-bromo-3-(thian-4-yl)pyridazine
SMILESBrc1cnnc(C2CCSCC2)c1
InChIInChI=1S/C9H11BrN2S/c10-8-5-9(12-11-6-8)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyTWWGIXSCBTUCKR-UHFFFAOYSA-N
XLogP2.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-(thian-4-yl)pyridazine 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 5-bromo-3-(thian-4-yl)pyridazine?
The IUPAC name of 5-bromo-3-(thian-4-yl)pyridazine (CID 117105171) is 5-bromo-3-(thian-4-yl)pyridazine.
What is the SMILES notation for 5-bromo-3-(thian-4-yl)pyridazine?
The canonical SMILES for 5-bromo-3-(thian-4-yl)pyridazine is Brc1cnnc(C2CCSCC2)c1.
What is the InChIKey of 5-bromo-3-(thian-4-yl)pyridazine?
The InChIKey is TWWGIXSCBTUCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c10-8-5-9(12-11-6-8)7-1-3-13-4-2-7/h5-7H,1-4H2.
What are the key properties of 5-bromo-3-(thian-4-yl)pyridazine?
5-bromo-3-(thian-4-yl)pyridazine has a molecular weight of 259.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(thian-4-yl)pyridazine is sourced from PubChem (CID 117105171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).