5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one

C9H12N2OS — CID 106549199

IUPAC5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
SMILESCc1cnn(C/C=C/CS)c(=O)c1
InChIInChI=1S/C9H12N2OS/c1-8-6-9(12)11(10-7-8)4-2-3-5-13/h2-3,6-7,13H,4-5H2,1H3/b3-2+
InChIKeyHOLCMRQVOPTRLQ-NSCUHMNNSA-N
MW196.28 g/mol
LogP1.04
Rot. Bonds3

About 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one

5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one (PubChem CID 106549199) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
PubChem CID106549199
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one
SMILESCc1cnn(C/C=C/CS)c(=O)c1
InChIInChI=1S/C9H12N2OS/c1-8-6-9(12)11(10-7-8)4-2-3-5-13/h2-3,6-7,13H,4-5H2,1H3/b3-2+
InChIKeyHOLCMRQVOPTRLQ-NSCUHMNNSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethyl-3-sulfanylpropyl)-5-methylpyridazin-3-one
CID 106549204
2-(cyclopropylmethyl)-5-methylpyridazin-3-one
CID 131020040
2-(2-methoxyethyl)-5-methylpyridazin-3-one
CID 131063338
5-methyl-2-(2-piperazin-1-ylethyl)pyridazin-3-one
CID 106548736
2-(2-aminooxyethyl)-5-methylpyridazin-3-one
CID 131207528
2-(4-aminobutyl)-5-methylpyridazin-3-one
CID 106548370
3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548665
2-(3-hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
N-methyl-2-(4-methyl-6-oxopyridazin-1-yl)acetamide
CID 131176187
4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one
CID 164646619
2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548689

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The IUPAC name of 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one (CID 106549199) is 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one is Cc1cnn(C/C=C/CS)c(=O)c1.
What is the InChIKey of 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
The InChIKey is HOLCMRQVOPTRLQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-8-6-9(12)11(10-7-8)4-2-3-5-13/h2-3,6-7,13H,4-5H2,1H3/b3-2+.
What are the key properties of 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one?
5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one has a molecular weight of 196.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-4-sulfanylbut-2-enyl]pyridazin-3-one is sourced from PubChem (CID 106549199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).