2-chloro-5-sulfanylpyridazin-3-one

C4H3ClN2OS — CID 142771030

IUPAC2-chloro-5-sulfanylpyridazin-3-one
SMILESO=c1cc(S)cnn1Cl
InChIInChI=1S/C4H3ClN2OS/c5-7-4(8)1-3(9)2-6-7/h1-2,9H
InChIKeyUDWSHKQKKZONJI-UHFFFAOYSA-N
MW162.60 g/mol
LogP0.53
Rot. Bonds

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

2-chloro-5-sulfanylpyridazin-3-one (PubChem CID 142771030) has the molecular formula C4H3ClN2OS and a molecular weight of 162.60 g/mol. Its IUPAC name is 2-chloro-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-chloro-5-sulfanylpyridazin-3-one
PubChem CID142771030
Molecular FormulaC4H3ClN2OS
Molecular Weight162.60 g/mol
Exact Mass161.97
IUPAC Name2-chloro-5-sulfanylpyridazin-3-one
SMILESO=c1cc(S)cnn1Cl
InChIInChI=1S/C4H3ClN2OS/c5-7-4(8)1-3(9)2-6-7/h1-2,9H
InChIKeyUDWSHKQKKZONJI-UHFFFAOYSA-N
XLogP0.53
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.60
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloropyridazin-3-one
CID 87733115
(1-Methyl-6-oxopyridazin-4-yl) thiohypochlorite
CID 172614352
2-Methyl-5-sulfanylpyridazin-3-one
CID 177189415

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-sulfanylpyridazin-3-one?
The IUPAC name of 2-chloro-5-sulfanylpyridazin-3-one (CID 142771030) is 2-chloro-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 2-chloro-5-sulfanylpyridazin-3-one?
The canonical SMILES for 2-chloro-5-sulfanylpyridazin-3-one is O=c1cc(S)cnn1Cl.
What is the InChIKey of 2-chloro-5-sulfanylpyridazin-3-one?
The InChIKey is UDWSHKQKKZONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2OS/c5-7-4(8)1-3(9)2-6-7/h1-2,9H.
What are the key properties of 2-chloro-5-sulfanylpyridazin-3-one?
2-chloro-5-sulfanylpyridazin-3-one has a molecular weight of 162.60 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 142771030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).