2-tert-butyl-5-sulfanylpyridazin-3-one

C8H12N2OS — CID 22401211

IUPAC2-tert-butyl-5-sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(S)cc1=O
InChIInChI=1S/C8H12N2OS/c1-8(2,3)10-7(11)4-6(12)5-9-10/h4-5,12H,1-3H3
InChIKeyXDOZOJCRWPMHFW-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.29
Rot. Bonds

About 2-tert-butyl-5-sulfanylpyridazin-3-one

2-tert-butyl-5-sulfanylpyridazin-3-one (PubChem CID 22401211) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-tert-butyl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-sulfanylpyridazin-3-one
PubChem CID22401211
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-tert-butyl-5-sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(S)cc1=O
InChIInChI=1S/C8H12N2OS/c1-8(2,3)10-7(11)4-6(12)5-9-10/h4-5,12H,1-3H3
InChIKeyXDOZOJCRWPMHFW-UHFFFAOYSA-N
XLogP1.29
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-sulfanylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-t-Butyl-2h-pyridazin-3-one
CID 12778309
2-tert-Butyl-5-methyl-2,3-dihydropyridazin-3-one
CID 12778310
4-Chloro-2-(1,1-dimethylethyl)-5-mercapto-3(2H)-pyridazinone
CID 13469242
2-tert.-butyl-4-bromo-5-mercapto-3(2H)-pyridazinone
CID 13648719
2-t-butyl-5-mercapto-4-methyl-3(2H)-pyridazinone
CID 13822265
4-Methyl-2-(2-methylbutan-2-yl)-5-sulfanylpyridazin-3-one
CID 143095009
2-Tert-butylpyridazin-3-one;ethane
CID 160588475
2-Ethyl-5-sulfanylpyridazin-3-one
CID 167137932
(6-Oxo-1-propan-2-ylpyridazin-4-yl) thiohypochlorite
CID 172614490
5-Methyl-2-(3-sulfanylpropyl)pyridazin-3-one
CID 106549185
5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
CID 106549199
5-Methyl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 106549203

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-sulfanylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-sulfanylpyridazin-3-one (CID 22401211) is 2-tert-butyl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-sulfanylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-sulfanylpyridazin-3-one is CC(C)(C)n1ncc(S)cc1=O.
What is the InChIKey of 2-tert-butyl-5-sulfanylpyridazin-3-one?
The InChIKey is XDOZOJCRWPMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-8(2,3)10-7(11)4-6(12)5-9-10/h4-5,12H,1-3H3.
What are the key properties of 2-tert-butyl-5-sulfanylpyridazin-3-one?
2-tert-butyl-5-sulfanylpyridazin-3-one has a molecular weight of 184.26 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 22401211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).