3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine

C9H10IN3O2S — CID 156662911

IUPAC3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine
SMILESCCOSOc1c(C)nc2ccc(I)nn12
InChIInChI=1S/C9H10IN3O2S/c1-3-14-16-15-9-6(2)11-8-5-4-7(10)12-13(8)9/h4-5H,3H2,1-2H3
InChIKeyBPRJSXLGRRCNNR-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.62
Rot. Bonds4

About 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine

3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine (PubChem CID 156662911) has the molecular formula C9H10IN3O2S and a molecular weight of 351.17 g/mol. Its IUPAC name is 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine
PubChem CID156662911
Molecular FormulaC9H10IN3O2S
Molecular Weight351.17 g/mol
Exact Mass350.95
IUPAC Name3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine
SMILESCCOSOc1c(C)nc2ccc(I)nn12
InChIInChI=1S/C9H10IN3O2S/c1-3-14-16-15-9-6(2)11-8-5-4-7(10)12-13(8)9/h4-5H,3H2,1-2H3
InChIKeyBPRJSXLGRRCNNR-UHFFFAOYSA-N
XLogP2.62
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine?
The IUPAC name of 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine (CID 156662911) is 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine?
The canonical SMILES for 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine is CCOSOc1c(C)nc2ccc(I)nn12.
What is the InChIKey of 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine?
The InChIKey is BPRJSXLGRRCNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3O2S/c1-3-14-16-15-9-6(2)11-8-5-4-7(10)12-13(8)9/h4-5H,3H2,1-2H3.
What are the key properties of 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine?
3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine has a molecular weight of 351.17 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxysulfanyloxy-6-iodo-2-methylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 156662911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).