3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol

C11H7F3N2OS — CID 104576685

IUPAC3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol
SMILESOc1cccc(Sc2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)9-4-5-10(16-15-9)18-8-3-1-2-7(17)6-8/h1-6,17H
InChIKeyROSWHGWFZXFRFT-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.35
Rot. Bonds2

About 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol

3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol (PubChem CID 104576685) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol
PubChem CID104576685
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol
SMILESOc1cccc(Sc2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)9-4-5-10(16-15-9)18-8-3-1-2-7(17)6-8/h1-6,17H
InChIKeyROSWHGWFZXFRFT-UHFFFAOYSA-N
XLogP3.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol?
The IUPAC name of 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol (CID 104576685) is 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol.
What is the SMILES notation for 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol?
The canonical SMILES for 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol is Oc1cccc(Sc2ccc(C(F)(F)F)nn2)c1.
What is the InChIKey of 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol?
The InChIKey is ROSWHGWFZXFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c12-11(13,14)9-4-5-10(16-15-9)18-8-3-1-2-7(17)6-8/h1-6,17H.
What are the key properties of 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol?
3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol has a molecular weight of 272.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylphenol is sourced from PubChem (CID 104576685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).