2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione

C24H27F3N2O2S — CID 123853981

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,23H,4-5,8-9,12-13H2,1-3H3
InChIKeyOOSZSGVFDDBBTE-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.74
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione (PubChem CID 123853981) has the molecular formula C24H27F3N2O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
PubChem CID123853981
Molecular FormulaC24H27F3N2O2S
Molecular Weight464.55 g/mol
Exact Mass464.17
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,23H,4-5,8-9,12-13H2,1-3H3
InChIKeyOOSZSGVFDDBBTE-UHFFFAOYSA-N
XLogP5.74
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione (CID 123853981) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione?
The InChIKey is OOSZSGVFDDBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,23H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione has a molecular weight of 464.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123853981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).