3-methoxy-1-methyl-2-sulfanylpyridin-4-one

C7H9NO2S — CID 54513841

IUPAC3-methoxy-1-methyl-2-sulfanylpyridin-4-one
SMILESCOc1c(S)n(C)ccc1=O
InChIInChI=1S/C7H9NO2S/c1-8-4-3-5(9)6(10-2)7(8)11/h3-4,11H,1-2H3
InChIKeyGIMUMUXHMBTVFF-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.68
Rot. Bonds1

About 3-methoxy-1-methyl-2-sulfanylpyridin-4-one

3-methoxy-1-methyl-2-sulfanylpyridin-4-one (PubChem CID 54513841) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-methoxy-1-methyl-2-sulfanylpyridin-4-one.

Molecular Properties

Compound Name3-methoxy-1-methyl-2-sulfanylpyridin-4-one
PubChem CID54513841
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name3-methoxy-1-methyl-2-sulfanylpyridin-4-one
SMILESCOc1c(S)n(C)ccc1=O
InChIInChI=1S/C7H9NO2S/c1-8-4-3-5(9)6(10-2)7(8)11/h3-4,11H,1-2H3
InChIKeyGIMUMUXHMBTVFF-UHFFFAOYSA-N
XLogP0.68
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-2-sulfanylpyridin-4-one?
The IUPAC name of 3-methoxy-1-methyl-2-sulfanylpyridin-4-one (CID 54513841) is 3-methoxy-1-methyl-2-sulfanylpyridin-4-one.
What is the SMILES notation for 3-methoxy-1-methyl-2-sulfanylpyridin-4-one?
The canonical SMILES for 3-methoxy-1-methyl-2-sulfanylpyridin-4-one is COc1c(S)n(C)ccc1=O.
What is the InChIKey of 3-methoxy-1-methyl-2-sulfanylpyridin-4-one?
The InChIKey is GIMUMUXHMBTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-8-4-3-5(9)6(10-2)7(8)11/h3-4,11H,1-2H3.
What are the key properties of 3-methoxy-1-methyl-2-sulfanylpyridin-4-one?
3-methoxy-1-methyl-2-sulfanylpyridin-4-one has a molecular weight of 171.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-2-sulfanylpyridin-4-one is sourced from PubChem (CID 54513841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).