2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one

C12H20N2OS — CID 106549189

IUPAC2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
SMILESCCC(CC)(CS)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H20N2OS/c1-4-12(5-2,9-16)8-14-11(15)6-10(3)7-13-14/h6-7,16H,4-5,8-9H2,1-3H3
InChIKeyJWIRGGCNROEEIP-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one

2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one (PubChem CID 106549189) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
PubChem CID106549189
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
SMILESCCC(CC)(CS)Cn1ncc(C)cc1=O
InChIInChI=1S/C12H20N2OS/c1-4-12(5-2,9-16)8-14-11(15)6-10(3)7-13-14/h6-7,16H,4-5,8-9H2,1-3H3
InChIKeyJWIRGGCNROEEIP-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.29
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-[2-Propyl-2-(sulfanylmethyl)pentyl]pyridazin-3-one
CID 80022112
2-(3-Methyl-5-sulfanylpentyl)pyridazin-3-one
CID 80022113
2-[2-Ethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022115
2-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022413
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548724
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548731
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
5-Methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
CID 106549188

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one (CID 106549189) is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one is CCC(CC)(CS)Cn1ncc(C)cc1=O.
What is the InChIKey of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The InChIKey is JWIRGGCNROEEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-12(5-2,9-16)8-14-11(15)6-10(3)7-13-14/h6-7,16H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one has a molecular weight of 240.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106549189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).