6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid

C8H7F3N2O3S — CID 114695837

IUPAC6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCSC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)17-4-3-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyNMIINDCINJHVTG-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.19
Rot. Bonds4

About 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid

6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid (PubChem CID 114695837) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid
PubChem CID114695837
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCSC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)17-4-3-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyNMIINDCINJHVTG-UHFFFAOYSA-N
XLogP1.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid (CID 114695837) is 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCSC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid?
The InChIKey is NMIINDCINJHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c9-8(10,11)17-4-3-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16).
What are the key properties of 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid?
6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 114695837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).