5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one

C18H16N2OS2 — CID 851028

IUPAC5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one
SMILESCSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C18H16N2OS2/c1-22-17-16(23-13-14-8-4-2-5-9-14)12-19-20(18(17)21)15-10-6-3-7-11-15/h2-12H,13H2,1H3
InChIKeyFTCJJPFQWWUBGS-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.25
Rot. Bonds5

About 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one

5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one (PubChem CID 851028) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one
PubChem CID851028
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one
SMILESCSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C18H16N2OS2/c1-22-17-16(23-13-14-8-4-2-5-9-14)12-19-20(18(17)21)15-10-6-3-7-11-15/h2-12H,13H2,1H3
InChIKeyFTCJJPFQWWUBGS-UHFFFAOYSA-N
XLogP4.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one?
The IUPAC name of 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one (CID 851028) is 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one?
The canonical SMILES for 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one is CSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one?
The InChIKey is FTCJJPFQWWUBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-22-17-16(23-13-14-8-4-2-5-9-14)12-19-20(18(17)21)15-10-6-3-7-11-15/h2-12H,13H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one?
5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one has a molecular weight of 340.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-methylsulfanyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 851028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).