4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one

C12H12N2OS2 — CID 2843418

IUPAC4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one
SMILESCSc1cnn(-c2ccccc2)c(=O)c1SC
InChIInChI=1S/C12H12N2OS2/c1-16-10-8-13-14(12(15)11(10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGOMPDGGGHOZNIN-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.68
Rot. Bonds3

About 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one

4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one (PubChem CID 2843418) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one
PubChem CID2843418
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one
SMILESCSc1cnn(-c2ccccc2)c(=O)c1SC
InChIInChI=1S/C12H12N2OS2/c1-16-10-8-13-14(12(15)11(10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGOMPDGGGHOZNIN-UHFFFAOYSA-N
XLogP2.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one?
The IUPAC name of 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one (CID 2843418) is 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one.
What is the SMILES notation for 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one?
The canonical SMILES for 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one is CSc1cnn(-c2ccccc2)c(=O)c1SC.
What is the InChIKey of 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one?
The InChIKey is GOMPDGGGHOZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-16-10-8-13-14(12(15)11(10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one?
4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one has a molecular weight of 264.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(methylsulfanyl)-2-phenylpyridazin-3-one is sourced from PubChem (CID 2843418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).