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

C12H11ClN2OS — CID 10492018

IUPAC4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Cl)c(SCc2ccccc2)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-15-12(16)11(10(13)7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyHKSPRNNYZDDVGW-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.73
Rot. Bonds3

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

4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one (PubChem CID 10492018) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one
PubChem CID10492018
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(Cl)c(SCc2ccccc2)c1=O
InChIInChI=1S/C12H11ClN2OS/c1-15-12(16)11(10(13)7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyHKSPRNNYZDDVGW-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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Related Compounds

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5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
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3-benzyl-6-methyl-[1,3]thiazolo[4,5-d]pyridazine-2,7-dione
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1-(4-chloro-1-methylpyrazol-5-yl)-2-hydroxy-2-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one?
The IUPAC name of 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one (CID 10492018) is 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one is Cn1ncc(Cl)c(SCc2ccccc2)c1=O.
What is the InChIKey of 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one?
The InChIKey is HKSPRNNYZDDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-15-12(16)11(10(13)7-14-15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one?
4-benzylsulfanyl-5-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 4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 10492018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).