2-methylsulfanyl-4,5-dihydropyridazin-3-one

C5H8N2OS — CID 135202817

IUPAC2-methylsulfanyl-4,5-dihydropyridazin-3-one
SMILESCSN1N=CCCC1=O
InChIInChI=1S/C5H8N2OS/c1-9-7-5(8)3-2-4-6-7/h4H,2-3H2,1H3
InChIKeyOBEJMWMFBOLJJY-UHFFFAOYSA-N
MW144.20 g/mol
LogP0.87
Rot. Bonds1

About 2-methylsulfanyl-4,5-dihydropyridazin-3-one

2-methylsulfanyl-4,5-dihydropyridazin-3-one (PubChem CID 135202817) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-dihydropyridazin-3-one
PubChem CID135202817
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name2-methylsulfanyl-4,5-dihydropyridazin-3-one
SMILESCSN1N=CCCC1=O
InChIInChI=1S/C5H8N2OS/c1-9-7-5(8)3-2-4-6-7/h4H,2-3H2,1H3
InChIKeyOBEJMWMFBOLJJY-UHFFFAOYSA-N
XLogP0.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-methylsulfanyl-4,5-dihydropyridazin-3-one (CID 135202817) is 2-methylsulfanyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-methylsulfanyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-methylsulfanyl-4,5-dihydropyridazin-3-one is CSN1N=CCCC1=O.
What is the InChIKey of 2-methylsulfanyl-4,5-dihydropyridazin-3-one?
The InChIKey is OBEJMWMFBOLJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-9-7-5(8)3-2-4-6-7/h4H,2-3H2,1H3.
What are the key properties of 2-methylsulfanyl-4,5-dihydropyridazin-3-one?
2-methylsulfanyl-4,5-dihydropyridazin-3-one has a molecular weight of 144.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 135202817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).