6-chloro-2-methyl-5-sulfanylpyridazin-3-one

C5H5ClN2OS — CID 20526148

IUPAC6-chloro-2-methyl-5-sulfanylpyridazin-3-one
SMILESCn1nc(Cl)c(S)cc1=O
InChIInChI=1S/C5H5ClN2OS/c1-8-4(9)2-3(10)5(6)7-8/h2,10H,1H3
InChIKeyJXYZAYBUHMKSNY-UHFFFAOYSA-N
MW176.63 g/mol
LogP0.72
Rot. Bonds

About 6-chloro-2-methyl-5-sulfanylpyridazin-3-one

6-chloro-2-methyl-5-sulfanylpyridazin-3-one (PubChem CID 20526148) has the molecular formula C5H5ClN2OS and a molecular weight of 176.63 g/mol. Its IUPAC name is 6-chloro-2-methyl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-methyl-5-sulfanylpyridazin-3-one
PubChem CID20526148
Molecular FormulaC5H5ClN2OS
Molecular Weight176.63 g/mol
Exact Mass175.98
IUPAC Name6-chloro-2-methyl-5-sulfanylpyridazin-3-one
SMILESCn1nc(Cl)c(S)cc1=O
InChIInChI=1S/C5H5ClN2OS/c1-8-4(9)2-3(10)5(6)7-8/h2,10H,1H3
InChIKeyJXYZAYBUHMKSNY-UHFFFAOYSA-N
XLogP0.72
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.63
LogP ≤ 50.72
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 6-chloro-2-methyl-5-sulfanylpyridazin-3-one?
The IUPAC name of 6-chloro-2-methyl-5-sulfanylpyridazin-3-one (CID 20526148) is 6-chloro-2-methyl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 6-chloro-2-methyl-5-sulfanylpyridazin-3-one?
The canonical SMILES for 6-chloro-2-methyl-5-sulfanylpyridazin-3-one is Cn1nc(Cl)c(S)cc1=O.
What is the InChIKey of 6-chloro-2-methyl-5-sulfanylpyridazin-3-one?
The InChIKey is JXYZAYBUHMKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2OS/c1-8-4(9)2-3(10)5(6)7-8/h2,10H,1H3.
What are the key properties of 6-chloro-2-methyl-5-sulfanylpyridazin-3-one?
6-chloro-2-methyl-5-sulfanylpyridazin-3-one has a molecular weight of 176.63 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 20526148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).