4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine

C₁₉H₂₁IN₄O₄S — CID 157050390

About 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine

4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine (PubChem CID 157050390) has the molecular formula C₁₉H₂₁IN₄O₄S and a molecular weight of 528.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine.

Molecular Properties

• Compound Name: 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine
• PubChem CID: 157050390
• Molecular Formula: C₁₉H₂₁IN₄O₄S
• Molecular Weight: 528.37 g/mol
• Exact Mass: 528.03
• IUPAC Name: 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine
• SMILES: COc1cc(I)c(OC)nn1.COc1cc(SCc2ccccc2)c(OC)nn1
• InChI: InChI=1S/C13H14N2O2S.C6H7IN2O2/c1-16-12-8-11(13(17-2)15-14-12)18-9-10-6-4-3-5-7-10;1-10-5-3-4(7)6(11-2)9-8-5/h3-8H,9H2,1-2H3;3H,1-2H3
• InChIKey: AADASYDVMPCDBU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 88.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.37
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?

The IUPAC name of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine (CID 157050390) is 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine.

What is the SMILES notation for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?

The canonical SMILES for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine is COc1cc(I)c(OC)nn1.COc1cc(SCc2ccccc2)c(OC)nn1.

What is the InChIKey of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?

The InChIKey is AADASYDVMPCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.C6H7IN2O2/c1-16-12-8-11(13(17-2)15-14-12)18-9-10-6-4-3-5-7-10;1-10-5-3-4(7)6(11-2)9-8-5/h3-8H,9H2,1-2H3;3H,1-2H3.

What are the key properties of 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine?

4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine has a molecular weight of 528.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfanyl-3,6-dimethoxypyridazine;4-iodo-3,6-dimethoxypyridazine is sourced from PubChem (CID 157050390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157050390 — identifiers, structure, computed properties (public domain)

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