3-hydroperoxy-6-methylsulfanylpyridazine

C5H6N2O2S — CID 88641008

IUPAC3-hydroperoxy-6-methylsulfanylpyridazine
SMILESCSc1ccc(OO)nn1
InChIInChI=1S/C5H6N2O2S/c1-10-5-3-2-4(9-8)6-7-5/h2-3,8H,1H3
InChIKeyAFVOCERAYSGHFY-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.05
Rot. Bonds2

About 3-hydroperoxy-6-methylsulfanylpyridazine

3-hydroperoxy-6-methylsulfanylpyridazine (PubChem CID 88641008) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-hydroperoxy-6-methylsulfanylpyridazine.

Molecular Properties

Compound Name3-hydroperoxy-6-methylsulfanylpyridazine
PubChem CID88641008
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name3-hydroperoxy-6-methylsulfanylpyridazine
SMILESCSc1ccc(OO)nn1
InChIInChI=1S/C5H6N2O2S/c1-10-5-3-2-4(9-8)6-7-5/h2-3,8H,1H3
InChIKeyAFVOCERAYSGHFY-UHFFFAOYSA-N
XLogP1.05
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-6-methylsulfanylpyridazine?
The IUPAC name of 3-hydroperoxy-6-methylsulfanylpyridazine (CID 88641008) is 3-hydroperoxy-6-methylsulfanylpyridazine.
What is the SMILES notation for 3-hydroperoxy-6-methylsulfanylpyridazine?
The canonical SMILES for 3-hydroperoxy-6-methylsulfanylpyridazine is CSc1ccc(OO)nn1.
What is the InChIKey of 3-hydroperoxy-6-methylsulfanylpyridazine?
The InChIKey is AFVOCERAYSGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-10-5-3-2-4(9-8)6-7-5/h2-3,8H,1H3.
What are the key properties of 3-hydroperoxy-6-methylsulfanylpyridazine?
3-hydroperoxy-6-methylsulfanylpyridazine has a molecular weight of 158.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-6-methylsulfanylpyridazine is sourced from PubChem (CID 88641008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).