2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one

C19H18N2OS2 — CID 990032

IUPAC2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one
SMILESCSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C19H18N2OS2/c1-23-18-17(24-14-16-10-6-3-7-11-16)12-20-21(19(18)22)13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3
InChIKeyJKSHCXSJTSFUFD-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.31
Rot. Bonds6

About 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one

2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one (PubChem CID 990032) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one
PubChem CID990032
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one
SMILESCSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C19H18N2OS2/c1-23-18-17(24-14-16-10-6-3-7-11-16)12-20-21(19(18)22)13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3
InChIKeyJKSHCXSJTSFUFD-UHFFFAOYSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one?
The IUPAC name of 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one (CID 990032) is 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one?
The canonical SMILES for 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one is CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one?
The InChIKey is JKSHCXSJTSFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-23-18-17(24-14-16-10-6-3-7-11-16)12-20-21(19(18)22)13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3.
What are the key properties of 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one?
2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one has a molecular weight of 354.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-benzylsulfanyl-4-methylsulfanylpyridazin-3-one is sourced from PubChem (CID 990032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).