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

C25H29F3N2O2S — CID 123705339

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,24H,5-6,11-13H2,1-4H3
InChIKeySNYQWZPCCIXCCE-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.99
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione (PubChem CID 123705339) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione
PubChem CID123705339
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,24H,5-6,11-13H2,1-4H3
InChIKeySNYQWZPCCIXCCE-UHFFFAOYSA-N
XLogP5.99
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.99
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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Related Compounds

1-Phenyl-2-((6-(p-tolyl)pyridazin-3-yl)thio)ethanone
CID 7206012
2-((6-Phenylpyridazin-3-yl)thio)-1-(p-tolyl)ethanone
CID 7205740
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110134
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 71110239
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylethyl]cyclohex-2-en-1-one
CID 90336553
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 90336764
2-(2,6-Diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 118892128
2-(2,6-Diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohexane-1,3-dione
CID 123270301
2-(2,6-Diethyl-4-methylphenyl)-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohexane-1,3-dione
CID 123853981
[2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-ylidene]oxidanium
CID 144483800
[2-(2,6-Diethyl-4-methylphenyl)-3-oxo-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohexen-1-yl]oxidanium
CID 144483852
2-[6-(4-Ethylphenyl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 7206141

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione (CID 123705339) is 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(C(C)CSc2ccc(C(F)(F)F)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione?
The InChIKey is SNYQWZPCCIXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,24H,5-6,11-13H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione has a molecular weight of 478.58 g/mol, XLogP of 5.99, 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-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 123705339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).