3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C6H9IN4O2STl — CID 163411532

IUPAC3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESNS(=O)(=N[Tl]I)c1cnn2c1OCCC2
InChIInChI=1S/C6H9N4O2S.HI.Tl/c7-13(8,11)5-4-9-10-2-1-3-12-6(5)10;;/h4H,1-3H2,(H2-,7,8,11);1H;/q-1;;+2/p-1
InChIKeyCOTQEIXKCJDIMT-UHFFFAOYSA-M
MW532.52 g/mol
LogP0.34
Rot. Bonds2

About 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 163411532) has the molecular formula C6H9IN4O2STl and a molecular weight of 532.52 g/mol. Its IUPAC name is 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID163411532
Molecular FormulaC6H9IN4O2STl
Molecular Weight532.52 g/mol
Exact Mass532.92
IUPAC Name3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESNS(=O)(=N[Tl]I)c1cnn2c1OCCC2
InChIInChI=1S/C6H9N4O2S.HI.Tl/c7-13(8,11)5-4-9-10-2-1-3-12-6(5)10;;/h4H,1-3H2,(H2-,7,8,11);1H;/q-1;;+2/p-1
InChIKeyCOTQEIXKCJDIMT-UHFFFAOYSA-M
XLogP0.34
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 163411532) is 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is NS(=O)(=N[Tl]I)c1cnn2c1OCCC2.
What is the InChIKey of 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is COTQEIXKCJDIMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N4O2S.HI.Tl/c7-13(8,11)5-4-9-10-2-1-3-12-6(5)10;;/h4H,1-3H2,(H2-,7,8,11);1H;/q-1;;+2/p-1.
What are the key properties of 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 532.52 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(S-amino-N-iodothallanylsulfonimidoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 163411532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).