6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one

C11H18N2O2S — CID 105062262

IUPAC6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CS)C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)9(7-16)6-13-11(14)5-4-10(12-13)15-3/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyBMKYZRSURVXQEF-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.45
Rot. Bonds5

About 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one

6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one (PubChem CID 105062262) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
PubChem CID105062262
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CS)C(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)9(7-16)6-13-11(14)5-4-10(12-13)15-3/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyBMKYZRSURVXQEF-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
6-Methoxy-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074112
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
CID 105061804
6-Methoxy-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
CID 105062251
6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
CID 105062252
6-Methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 105062253
6-Methoxy-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 105062254
6-Methoxy-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
CID 105062255
6-Methoxy-2-(3-sulfanylpropyl)pyridazin-3-one
CID 105062256
6-Methoxy-2-(2-sulfanylethyl)pyridazin-3-one
CID 105062257
2-[2-Ethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
CID 105062258
6-Methoxy-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
CID 105062259

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one?
The IUPAC name of 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one (CID 105062262) is 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one.
What is the SMILES notation for 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one?
The canonical SMILES for 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one is COc1ccc(=O)n(CC(CS)C(C)C)n1.
What is the InChIKey of 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one?
The InChIKey is BMKYZRSURVXQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)9(7-16)6-13-11(14)5-4-10(12-13)15-3/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one?
6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one has a molecular weight of 242.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one is sourced from PubChem (CID 105062262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).