3-(thian-4-yl)pyridazine

C9H12N2S — CID 117105159

IUPAC3-(thian-4-yl)pyridazine
SMILESc1cnnc(C2CCSCC2)c1
InChIInChI=1S/C9H12N2S/c1-2-9(11-10-5-1)8-3-6-12-7-4-8/h1-2,5,8H,3-4,6-7H2
InChIKeyASXJUUNDCURHHW-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.09
Rot. Bonds1

About 3-(thian-4-yl)pyridazine

3-(thian-4-yl)pyridazine (PubChem CID 117105159) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3-(thian-4-yl)pyridazine.

Molecular Properties

Compound Name3-(thian-4-yl)pyridazine
PubChem CID117105159
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3-(thian-4-yl)pyridazine
SMILESc1cnnc(C2CCSCC2)c1
InChIInChI=1S/C9H12N2S/c1-2-9(11-10-5-1)8-3-6-12-7-4-8/h1-2,5,8H,3-4,6-7H2
InChIKeyASXJUUNDCURHHW-UHFFFAOYSA-N
XLogP2.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)pyridazine?
The IUPAC name of 3-(thian-4-yl)pyridazine (CID 117105159) is 3-(thian-4-yl)pyridazine.
What is the SMILES notation for 3-(thian-4-yl)pyridazine?
The canonical SMILES for 3-(thian-4-yl)pyridazine is c1cnnc(C2CCSCC2)c1.
What is the InChIKey of 3-(thian-4-yl)pyridazine?
The InChIKey is ASXJUUNDCURHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-9(11-10-5-1)8-3-6-12-7-4-8/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 3-(thian-4-yl)pyridazine?
3-(thian-4-yl)pyridazine has a molecular weight of 180.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)pyridazine is sourced from PubChem (CID 117105159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).