2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one

C9H14N2OS — CID 82443136

IUPAC2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCC(C)c1cc(CS)c(=O)n(C)n1
InChIInChI=1S/C9H14N2OS/c1-6(2)8-4-7(5-13)9(12)11(3)10-8/h4,6,13H,5H2,1-3H3
InChIKeyYQUKPQVPOKTXDA-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.33
Rot. Bonds2

About 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one

2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82443136) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one
PubChem CID82443136
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCC(C)c1cc(CS)c(=O)n(C)n1
InChIInChI=1S/C9H14N2OS/c1-6(2)8-4-7(5-13)9(12)11(3)10-8/h4,6,13H,5H2,1-3H3
InChIKeyYQUKPQVPOKTXDA-UHFFFAOYSA-N
XLogP1.33
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one (CID 82443136) is 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one is CC(C)c1cc(CS)c(=O)n(C)n1.
What is the InChIKey of 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is YQUKPQVPOKTXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(2)8-4-7(5-13)9(12)11(3)10-8/h4,6,13H,5H2,1-3H3.
What are the key properties of 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one?
2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 198.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propan-2-yl-4-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82443136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).