6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one

C9H12N2O2S — CID 105062252

IUPAC6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CS)n1
InChIInChI=1S/C9H12N2O2S/c1-13-8-4-5-9(12)11(10-8)6-2-3-7-14/h2-5,14H,6-7H2,1H3/b3-2+
InChIKeyDBRKSVITLCEEJQ-NSCUHMNNSA-N
MW212.27 g/mol
LogP0.74
Rot. Bonds4

About 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one

6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one (PubChem CID 105062252) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
PubChem CID105062252
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CS)n1
InChIInChI=1S/C9H12N2O2S/c1-13-8-4-5-9(12)11(10-8)6-2-3-7-14/h2-5,14H,6-7H2,1H3/b3-2+
InChIKeyDBRKSVITLCEEJQ-NSCUHMNNSA-N
XLogP0.74
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-6-allyloxy-3-pyridazone
CID 12843594
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
6-Methoxy-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074112
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-[3-methyl-2-(sulfanylmethyl)butyl]pyridazin-3-one
CID 105062262
2-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
CID 105062264
6-Methoxy-2-[2-(2-sulfanylethoxy)ethyl]pyridazin-3-one
CID 105062265

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The IUPAC name of 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one (CID 105062252) is 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one.
What is the SMILES notation for 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The canonical SMILES for 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one is COc1ccc(=O)n(C/C=C/CS)n1.
What is the InChIKey of 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The InChIKey is DBRKSVITLCEEJQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-8-4-5-9(12)11(10-8)6-2-3-7-14/h2-5,14H,6-7H2,1H3/b3-2+.
What are the key properties of 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one has a molecular weight of 212.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one is sourced from PubChem (CID 105062252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).