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

C28H31F3O2S — CID 123333247

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(C2(CSc3ccc(C(F)(F)F)cc3)CC2)CC1=O
InChIInChI=1S/C28H31F3O2S/c1-4-18-12-17(3)13-19(5-2)25(18)26-23(32)14-21(15-24(26)33)27(10-11-27)16-34-22-8-6-20(7-9-22)28(29,30)31/h6-9,12-13,21,26H,4-5,10-11,14-16H2,1-3H3
InChIKeyQMALUAFNTILNID-UHFFFAOYSA-N
MW488.62 g/mol
LogP7.34
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione (PubChem CID 123333247) has the molecular formula C28H31F3O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione
PubChem CID123333247
Molecular FormulaC28H31F3O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(C2(CSc3ccc(C(F)(F)F)cc3)CC2)CC1=O
InChIInChI=1S/C28H31F3O2S/c1-4-18-12-17(3)13-19(5-2)25(18)26-23(32)14-21(15-24(26)33)27(10-11-27)16-34-22-8-6-20(7-9-22)28(29,30)31/h6-9,12-13,21,26H,4-5,10-11,14-16H2,1-3H3
InChIKeyQMALUAFNTILNID-UHFFFAOYSA-N
XLogP7.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 57.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione (CID 123333247) is 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(C2(CSc3ccc(C(F)(F)F)cc3)CC2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione?
The InChIKey is QMALUAFNTILNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O2S/c1-4-18-12-17(3)13-19(5-2)25(18)26-23(32)14-21(15-24(26)33)27(10-11-27)16-34-22-8-6-20(7-9-22)28(29,30)31/h6-9,12-13,21,26H,4-5,10-11,14-16H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione has a molecular weight of 488.62 g/mol, XLogP of 7.34, 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-[1-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]cyclohexane-1,3-dione is sourced from PubChem (CID 123333247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).