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

C12H11ClN2OS — CID 2800259

IUPAC5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-15-12(16)11(13)10(7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyLDLZNXFFBZWAJA-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.73
Rot. Bonds3

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

5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one (PubChem CID 2800259) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one
PubChem CID2800259
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-15-12(16)11(13)10(7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyLDLZNXFFBZWAJA-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one (CID 2800259) is 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one is Cn1ncc(SCc2ccccc2)c(Cl)c1=O.
What is the InChIKey of 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one?
The InChIKey is LDLZNXFFBZWAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/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-chloro-2-methylpyridazin-3-one?
5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one has a molecular weight of 266.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 2800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).