4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one

C10H16N2OS — CID 143095009

IUPAC4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one
SMILESCCC(C)(C)n1ncc(S)c(C)c1=O
InChIInChI=1S/C10H16N2OS/c1-5-10(3,4)12-9(13)7(2)8(14)6-11-12/h6,14H,5H2,1-4H3
InChIKeyONKXULIPYHZVLQ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.99
Rot. Bonds2

About 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one

4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one (PubChem CID 143095009) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one
PubChem CID143095009
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one
SMILESCCC(C)(C)n1ncc(S)c(C)c1=O
InChIInChI=1S/C10H16N2OS/c1-5-10(3,4)12-9(13)7(2)8(14)6-11-12/h6,14H,5H2,1-4H3
InChIKeyONKXULIPYHZVLQ-UHFFFAOYSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.99
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 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one?
The IUPAC name of 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one (CID 143095009) is 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one?
The canonical SMILES for 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one is CCC(C)(C)n1ncc(S)c(C)c1=O.
What is the InChIKey of 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one?
The InChIKey is ONKXULIPYHZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-5-10(3,4)12-9(13)7(2)8(14)6-11-12/h6,14H,5H2,1-4H3.
What are the key properties of 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one?
4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one has a molecular weight of 212.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 143095009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).