4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one

C9H14N2OS2 — CID 6456206

IUPAC4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one
SMILESCCSc1cnn(C)c(=O)c1SCC
InChIInChI=1S/C9H14N2OS2/c1-4-13-7-6-10-11(3)9(12)8(7)14-5-2/h6H,4-5H2,1-3H3
InChIKeyXPLHINHLAGVHJQ-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.00
Rot. Bonds4

About 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one

4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one (PubChem CID 6456206) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one
PubChem CID6456206
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one
SMILESCCSc1cnn(C)c(=O)c1SCC
InChIInChI=1S/C9H14N2OS2/c1-4-13-7-6-10-11(3)9(12)8(7)14-5-2/h6H,4-5H2,1-3H3
InChIKeyXPLHINHLAGVHJQ-UHFFFAOYSA-N
XLogP2.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one?
The IUPAC name of 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one (CID 6456206) is 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one?
The canonical SMILES for 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one is CCSc1cnn(C)c(=O)c1SCC.
What is the InChIKey of 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one?
The InChIKey is XPLHINHLAGVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-4-13-7-6-10-11(3)9(12)8(7)14-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one?
4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one has a molecular weight of 230.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethylsulfanyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 6456206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).