1-(6-methylpyridazin-3-yl)ethyl methanesulfonate

C8H12N2O3S — CID 121415111

IUPAC1-(6-methylpyridazin-3-yl)ethyl methanesulfonate
SMILESCc1ccc(C(C)OS(C)(=O)=O)nn1
InChIInChI=1S/C8H12N2O3S/c1-6-4-5-8(10-9-6)7(2)13-14(3,11)12/h4-5,7H,1-3H3
InChIKeyIJKAPHTVSOGGHA-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.82
Rot. Bonds3

About 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate

1-(6-methylpyridazin-3-yl)ethyl methanesulfonate (PubChem CID 121415111) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(6-methylpyridazin-3-yl)ethyl methanesulfonate
PubChem CID121415111
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name1-(6-methylpyridazin-3-yl)ethyl methanesulfonate
SMILESCc1ccc(C(C)OS(C)(=O)=O)nn1
InChIInChI=1S/C8H12N2O3S/c1-6-4-5-8(10-9-6)7(2)13-14(3,11)12/h4-5,7H,1-3H3
InChIKeyIJKAPHTVSOGGHA-UHFFFAOYSA-N
XLogP0.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate?
The IUPAC name of 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate (CID 121415111) is 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate is Cc1ccc(C(C)OS(C)(=O)=O)nn1.
What is the InChIKey of 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate?
The InChIKey is IJKAPHTVSOGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-6-4-5-8(10-9-6)7(2)13-14(3,11)12/h4-5,7H,1-3H3.
What are the key properties of 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate?
1-(6-methylpyridazin-3-yl)ethyl methanesulfonate has a molecular weight of 216.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyridazin-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 121415111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).