5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one

C11H18N2OS — CID 106549188

IUPAC5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
SMILESCCCC(CS)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H18N2OS/c1-3-4-10(8-15)7-13-11(14)5-9(2)6-12-13/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyXOOBRAFWOCFLAT-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.90
Rot. Bonds5

About 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one

5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one (PubChem CID 106549188) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
PubChem CID106549188
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
SMILESCCCC(CS)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H18N2OS/c1-3-4-10(8-15)7-13-11(14)5-9(2)6-12-13/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyXOOBRAFWOCFLAT-UHFFFAOYSA-N
XLogP1.90
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-Methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022013
2-(3-Methyl-5-sulfanylpentyl)pyridazin-3-one
CID 80022113
2-[2-(Sulfanylmethyl)butyl]pyridazin-3-one
CID 80022214
2-[2-(Sulfanylmethyl)pentyl]pyridazin-3-one
CID 80022314
5-(3-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548724
5-Methyl-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
CID 106549183
2-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
CID 106549184
5-Methyl-2-(3-sulfanylpropyl)pyridazin-3-one
CID 106549185
5-Methyl-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 106549186
5-Methyl-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 106549187
2-[2-Ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
CID 106549189

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one?
The IUPAC name of 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one (CID 106549188) is 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one?
The canonical SMILES for 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one is CCCC(CS)Cn1ncc(C)cc1=O.
What is the InChIKey of 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one?
The InChIKey is XOOBRAFWOCFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-10(8-15)7-13-11(14)5-9(2)6-12-13/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one?
5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one has a molecular weight of 226.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one is sourced from PubChem (CID 106549188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).