2-methyl-4-propoxy-5-sulfanylpyridazin-3-one

C8H12N2O2S — CID 10878170

IUPAC2-methyl-4-propoxy-5-sulfanylpyridazin-3-one
SMILESCCCOc1c(S)cnn(C)c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4-12-7-6(13)5-9-10(2)8(7)11/h5,13H,3-4H2,1-2H3
InChIKeyYJVWWTYXWVWZOK-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.86
Rot. Bonds3

About 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one

2-methyl-4-propoxy-5-sulfanylpyridazin-3-one (PubChem CID 10878170) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-methyl-4-propoxy-5-sulfanylpyridazin-3-one
PubChem CID10878170
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-methyl-4-propoxy-5-sulfanylpyridazin-3-one
SMILESCCCOc1c(S)cnn(C)c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4-12-7-6(13)5-9-10(2)8(7)11/h5,13H,3-4H2,1-2H3
InChIKeyYJVWWTYXWVWZOK-UHFFFAOYSA-N
XLogP0.86
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one?
The IUPAC name of 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one (CID 10878170) is 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one?
The canonical SMILES for 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one is CCCOc1c(S)cnn(C)c1=O.
What is the InChIKey of 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one?
The InChIKey is YJVWWTYXWVWZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-4-12-7-6(13)5-9-10(2)8(7)11/h5,13H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one?
2-methyl-4-propoxy-5-sulfanylpyridazin-3-one has a molecular weight of 200.26 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propoxy-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 10878170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).