5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one

C9H14N2OS — CID 106549192

IUPAC5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
SMILESCc1cnn(CC(C)CS)c(=O)c1
InChIInChI=1S/C9H14N2OS/c1-7-3-9(12)11(10-4-7)5-8(2)6-13/h3-4,8,13H,5-6H2,1-2H3
InChIKeyKDVFAZDLLRQKOI-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.12
Rot. Bonds3

About 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one

5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one (PubChem CID 106549192) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
PubChem CID106549192
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
SMILESCc1cnn(CC(C)CS)c(=O)c1
InChIInChI=1S/C9H14N2OS/c1-7-3-9(12)11(10-4-7)5-8(2)6-13/h3-4,8,13H,5-6H2,1-2H3
InChIKeyKDVFAZDLLRQKOI-UHFFFAOYSA-N
XLogP1.12
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.12
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-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
2-Methyl-5-(1-sulfanylethyl)pyridazin-3-one
CID 154987862
2-Ethyl-5-sulfanylpyridazin-3-one
CID 167137932
2-[3-Methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022013
2-(2,2-Dimethyl-3-sulfanylpropyl)pyridazin-3-one
CID 80022212
2-[2-(Sulfanylmethyl)butyl]pyridazin-3-one
CID 80022214
2-(2-Methyl-3-sulfanylpropyl)pyridazin-3-one
CID 80022315
2-(4-Sulfanylbut-2-enyl)pyridazin-3-one
CID 80022411
2-(3-Sulfanylpropyl)pyridazin-3-one
CID 80022412
2-(4-Sulfanylbutyl)pyridazin-3-one
CID 80022515
2-[2-(Sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103073970

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The IUPAC name of 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one (CID 106549192) is 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The canonical SMILES for 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one is Cc1cnn(CC(C)CS)c(=O)c1.
What is the InChIKey of 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The InChIKey is KDVFAZDLLRQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-3-9(12)11(10-4-7)5-8(2)6-13/h3-4,8,13H,5-6H2,1-2H3.
What are the key properties of 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one has a molecular weight of 198.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one is sourced from PubChem (CID 106549192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).