2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one

C12H20N2O2S — CID 105062264

IUPAC2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CS)C(C)(C)C)n1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)9(8-17)7-14-11(15)6-5-10(13-14)16-4/h5-6,9,17H,7-8H2,1-4H3
InChIKeyCVJJYHPWHZSMFH-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.84
Rot. Bonds4

About 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one

2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one (PubChem CID 105062264) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
PubChem CID105062264
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CS)C(C)(C)C)n1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)9(8-17)7-14-11(15)6-5-10(13-14)16-4/h5-6,9,17H,7-8H2,1-4H3
InChIKeyCVJJYHPWHZSMFH-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.84
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-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 80022413
6-Methoxy-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074112
2-[2-(Bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one
CID 105061599
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one (CID 105062264) is 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC(CS)C(C)(C)C)n1.
What is the InChIKey of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one?
The InChIKey is CVJJYHPWHZSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)9(8-17)7-14-11(15)6-5-10(13-14)16-4/h5-6,9,17H,7-8H2,1-4H3.
What are the key properties of 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one?
2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one has a molecular weight of 256.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105062264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).