5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one

C12H11BrN2OS — CID 13474273

IUPAC5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C12H11BrN2OS/c1-15-12(16)11(13)10(7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyOSFBLUMSTKHZPY-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.84
Rot. Bonds3

About 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one

5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one (PubChem CID 13474273) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
PubChem CID13474273
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C12H11BrN2OS/c1-15-12(16)11(13)10(7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyOSFBLUMSTKHZPY-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one (CID 13474273) is 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one is Cn1ncc(SCc2ccccc2)c(Br)c1=O.
What is the InChIKey of 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one?
The InChIKey is OSFBLUMSTKHZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-15-12(16)11(13)10(7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one?
5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one has a molecular weight of 311.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 13474273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).