O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate

C8H10N2O2S — CID 57450186

IUPACO-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate
SMILESCOC(=S)Cc1ccc(OC)nn1
InChIInChI=1S/C8H10N2O2S/c1-11-7-4-3-6(9-10-7)5-8(13)12-2/h3-4H,5H2,1-2H3
InChIKeyDEKHXTREDWHRKO-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.00
Rot. Bonds3

About O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate

O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate (PubChem CID 57450186) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate
PubChem CID57450186
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC NameO-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate
SMILESCOC(=S)Cc1ccc(OC)nn1
InChIInChI=1S/C8H10N2O2S/c1-11-7-4-3-6(9-10-7)5-8(13)12-2/h3-4H,5H2,1-2H3
InChIKeyDEKHXTREDWHRKO-UHFFFAOYSA-N
XLogP1.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate?
The IUPAC name of O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate (CID 57450186) is O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate.
What is the SMILES notation for O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate?
The canonical SMILES for O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate is COC(=S)Cc1ccc(OC)nn1.
What is the InChIKey of O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate?
The InChIKey is DEKHXTREDWHRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-11-7-4-3-6(9-10-7)5-8(13)12-2/h3-4H,5H2,1-2H3.
What are the key properties of O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate?
O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate has a molecular weight of 198.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(6-methoxypyridazin-3-yl)ethanethioate is sourced from PubChem (CID 57450186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).