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

C12H20N2OS — CID 106549184

IUPAC2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CS)C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H20N2OS/c1-9-5-11(15)14(13-6-9)7-10(8-16)12(2,3)4/h5-6,10,16H,7-8H2,1-4H3
InChIKeyQVDHIENTCNUJML-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.14
Rot. Bonds3

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

2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one (PubChem CID 106549184) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
PubChem CID106549184
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CS)C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H20N2OS/c1-9-5-11(15)14(13-6-9)7-10(8-16)12(2,3)4/h5-6,10,16H,7-8H2,1-4H3
InChIKeyQVDHIENTCNUJML-UHFFFAOYSA-N
XLogP2.14
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.14
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-[2-Ethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022115
2-[2-(Sulfanylmethyl)butyl]pyridazin-3-one
CID 80022214
2-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022413
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
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
2-[2-Ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
CID 106549189
5-Methyl-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
CID 106549190

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one (CID 106549184) is 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one is Cc1cnn(CC(CS)C(C)(C)C)c(=O)c1.
What is the InChIKey of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
The InChIKey is QVDHIENTCNUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9-5-11(15)14(13-6-9)7-10(8-16)12(2,3)4/h5-6,10,16H,7-8H2,1-4H3.
What are the key properties of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one?
2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one has a molecular weight of 240.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106549184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).