2,6-dimethyl-5-sulfanyloxypyridazin-3-one

C6H8N2O2S — CID 143777405

IUPAC2,6-dimethyl-5-sulfanyloxypyridazin-3-one
SMILESCc1nn(C)c(=O)cc1OS
InChIInChI=1S/C6H8N2O2S/c1-4-5(10-11)3-6(9)8(2)7-4/h3,11H,1-2H3
InChIKeyQKOWXEVYSZPDDG-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.31
Rot. Bonds1

About 2,6-dimethyl-5-sulfanyloxypyridazin-3-one

2,6-dimethyl-5-sulfanyloxypyridazin-3-one (PubChem CID 143777405) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2,6-dimethyl-5-sulfanyloxypyridazin-3-one.

Molecular Properties

Compound Name2,6-dimethyl-5-sulfanyloxypyridazin-3-one
PubChem CID143777405
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2,6-dimethyl-5-sulfanyloxypyridazin-3-one
SMILESCc1nn(C)c(=O)cc1OS
InChIInChI=1S/C6H8N2O2S/c1-4-5(10-11)3-6(9)8(2)7-4/h3,11H,1-2H3
InChIKeyQKOWXEVYSZPDDG-UHFFFAOYSA-N
XLogP0.31
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-sulfanyloxypyridazin-3-one?
The IUPAC name of 2,6-dimethyl-5-sulfanyloxypyridazin-3-one (CID 143777405) is 2,6-dimethyl-5-sulfanyloxypyridazin-3-one.
What is the SMILES notation for 2,6-dimethyl-5-sulfanyloxypyridazin-3-one?
The canonical SMILES for 2,6-dimethyl-5-sulfanyloxypyridazin-3-one is Cc1nn(C)c(=O)cc1OS.
What is the InChIKey of 2,6-dimethyl-5-sulfanyloxypyridazin-3-one?
The InChIKey is QKOWXEVYSZPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4-5(10-11)3-6(9)8(2)7-4/h3,11H,1-2H3.
What are the key properties of 2,6-dimethyl-5-sulfanyloxypyridazin-3-one?
2,6-dimethyl-5-sulfanyloxypyridazin-3-one has a molecular weight of 172.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-sulfanyloxypyridazin-3-one is sourced from PubChem (CID 143777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).