2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one

C8H11ClN2OS — CID 13469242

IUPAC2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(S)c(Cl)c1=O
InChIInChI=1S/C8H11ClN2OS/c1-8(2,3)11-7(12)6(9)5(13)4-10-11/h4,13H,1-3H3
InChIKeyGLGQMFICPMIOHO-UHFFFAOYSA-N
MW218.71 g/mol
LogP1.94
Rot. Bonds

About 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one

2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one (PubChem CID 13469242) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one
PubChem CID13469242
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(S)c(Cl)c1=O
InChIInChI=1S/C8H11ClN2OS/c1-8(2,3)11-7(12)6(9)5(13)4-10-11/h4,13H,1-3H3
InChIKeyGLGQMFICPMIOHO-UHFFFAOYSA-N
XLogP1.94
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 51.94
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 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one (CID 13469242) is 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one is CC(C)(C)n1ncc(S)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one?
The InChIKey is GLGQMFICPMIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-8(2,3)11-7(12)6(9)5(13)4-10-11/h4,13H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one?
2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one has a molecular weight of 218.71 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 13469242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).