2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione

C26H29F3O3S — CID 123617069

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCS(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C26H29F3O3S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-33(32)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyBGFOXHNXWPBZLU-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.97
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione (PubChem CID 123617069) has the molecular formula C26H29F3O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
PubChem CID123617069
Molecular FormulaC26H29F3O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CCS(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C26H29F3O3S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-33(32)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyBGFOXHNXWPBZLU-UHFFFAOYSA-N
XLogP5.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione
CID 123333247
2-(2,6-diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexane-1,3-dione
CID 123509337
5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 123583931
2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione
CID 91183188
2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
CID 90872151
5-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-2-(2,6-diethyl-4-methylphenyl)cyclohexane-1,3-dione
CID 123503869
4-benzyl-2-(2,6-diethyl-4-methylphenyl)cyclopentane-1,3-dione;2-(2,6-diethyl-4-methylphenyl)-4-[(2,4-difluorophenyl)methyl]cyclopentane-1,3-dione;2-(2,6-diethyl-4-methylphenyl)-4-[(2-fluorophenyl)methyl]cyclopentane-1,3-dione;2-(2,6-diethyl-4-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1,3-dione;2-(2,6-diethyl-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1,3-dione
CID 159104484
2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfanylpropyl)cyclohexane-1,3-dione
CID 91510420
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfinylbenzene
CID 121366732
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
2-(2,6-diethyl-4-methylphenyl)-5-(2-propylsulfonylpropyl)cyclohexane-1,3-dione
CID 91135405

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione (CID 123617069) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(CCS(=O)c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione?
The InChIKey is BGFOXHNXWPBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O3S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-33(32)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,25H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione has a molecular weight of 478.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(trifluoromethyl)phenyl]sulfinylethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123617069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).