3H-pyrido[1,2-b]pyridazine-4-thiol

C8H8N2S — CID 142909389

IUPAC3H-pyrido[1,2-b]pyridazine-4-thiol
SMILESSC1=C2C=CC=CN2N=CC1
InChIInChI=1S/C8H8N2S/c11-8-4-5-9-10-6-2-1-3-7(8)10/h1-3,5-6,11H,4H2
InChIKeyXNLNUKBUJZYIMQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.90
Rot. Bonds

About 3H-pyrido[1,2-b]pyridazine-4-thiol

3H-pyrido[1,2-b]pyridazine-4-thiol (PubChem CID 142909389) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3H-pyrido[1,2-b]pyridazine-4-thiol.

Molecular Properties

Compound Name3H-pyrido[1,2-b]pyridazine-4-thiol
PubChem CID142909389
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name3H-pyrido[1,2-b]pyridazine-4-thiol
SMILESSC1=C2C=CC=CN2N=CC1
InChIInChI=1S/C8H8N2S/c11-8-4-5-9-10-6-2-1-3-7(8)10/h1-3,5-6,11H,4H2
InChIKeyXNLNUKBUJZYIMQ-UHFFFAOYSA-N
XLogP1.90
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethylpyrido[1,2-b]pyridazine
CID 68332893
3-methyl-3H-pyrido[1,2-b]pyridazine
CID 123373938
9-methyl-3H-pyrido[1,2-b]pyridazin-9-ium
CID 123739840
3H-pyrido[1,2-b]pyridazine
CID 129089540
(1E)-1-[1-[(Z)-ethylideneamino]-2-pyridinylidene]ethanethiol
CID 142910653
ethane;3H-pyrido[1,2-b]pyridazine
CID 144833789
4-methyl-3H-pyrido[1,2-b]pyridazine
CID 155111801
6,7-Dihydropyridazino[1,6-a]azepine-7-thiol
CID 163600458
3H-pyrido[1,2-b]pyridazin-6-amine
CID 169993240

Frequently Asked Questions

What is the IUPAC name of 3H-pyrido[1,2-b]pyridazine-4-thiol?
The IUPAC name of 3H-pyrido[1,2-b]pyridazine-4-thiol (CID 142909389) is 3H-pyrido[1,2-b]pyridazine-4-thiol.
What is the SMILES notation for 3H-pyrido[1,2-b]pyridazine-4-thiol?
The canonical SMILES for 3H-pyrido[1,2-b]pyridazine-4-thiol is SC1=C2C=CC=CN2N=CC1.
What is the InChIKey of 3H-pyrido[1,2-b]pyridazine-4-thiol?
The InChIKey is XNLNUKBUJZYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c11-8-4-5-9-10-6-2-1-3-7(8)10/h1-3,5-6,11H,4H2.
What are the key properties of 3H-pyrido[1,2-b]pyridazine-4-thiol?
3H-pyrido[1,2-b]pyridazine-4-thiol has a molecular weight of 164.23 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrido[1,2-b]pyridazine-4-thiol is sourced from PubChem (CID 142909389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).