2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole

C13H17N3S — CID 133322916

IUPAC2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCSc1ccc(N2CC3CC=CCC3C2)nn1
InChIInChI=1S/C13H17N3S/c1-17-13-7-6-12(14-15-13)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyMJPICZODZMGTOL-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.60
Rot. Bonds2

About 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole

2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322916) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322916
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCSc1ccc(N2CC3CC=CCC3C2)nn1
InChIInChI=1S/C13H17N3S/c1-17-13-7-6-12(14-15-13)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyMJPICZODZMGTOL-UHFFFAOYSA-N
XLogP2.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322916) is 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole is CSc1ccc(N2CC3CC=CCC3C2)nn1.
What is the InChIKey of 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is MJPICZODZMGTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13-7-6-12(14-15-13)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 247.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).