5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione

C11H10N2O2S — CID 6456205

IUPAC5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione
SMILESCSc1c[nH]n(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C11H10N2O2S/c1-16-9-7-12-13(11(15)10(9)14)8-5-3-2-4-6-8/h2-7,12H,1H3
InChIKeyOOXRLAUYEOBKJL-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.25
Rot. Bonds2

About 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione

5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione (PubChem CID 6456205) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione.

Molecular Properties

Compound Name5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione
PubChem CID6456205
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione
SMILESCSc1c[nH]n(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C11H10N2O2S/c1-16-9-7-12-13(11(15)10(9)14)8-5-3-2-4-6-8/h2-7,12H,1H3
InChIKeyOOXRLAUYEOBKJL-UHFFFAOYSA-N
XLogP1.25
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione?
The IUPAC name of 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione (CID 6456205) is 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione.
What is the SMILES notation for 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione?
The canonical SMILES for 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione is CSc1c[nH]n(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione?
The InChIKey is OOXRLAUYEOBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-16-9-7-12-13(11(15)10(9)14)8-5-3-2-4-6-8/h2-7,12H,1H3.
What are the key properties of 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione?
5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione has a molecular weight of 234.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-phenyl-1H-pyridazine-3,4-dione is sourced from PubChem (CID 6456205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).