6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

C24H25F3O3S — CID 90196378

IUPAC6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C)(CCSc3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O3S/c1-14-11-15(2)20(16(3)12-14)21-19(28)13-23(4,30-22(21)29)9-10-31-18-7-5-17(6-8-18)24(25,26)27/h5-8,11-12,21H,9-10,13H2,1-4H3
InChIKeyAROZOTMFKFODAG-UHFFFAOYSA-N
MW450.52 g/mol
LogP6.17
Rot. Bonds5

About 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 90196378) has the molecular formula C24H25F3O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID90196378
Molecular FormulaC24H25F3O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C)(CCSc3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O3S/c1-14-11-15(2)20(16(3)12-14)21-19(28)13-23(4,30-22(21)29)9-10-31-18-7-5-17(6-8-18)24(25,26)27/h5-8,11-12,21H,9-10,13H2,1-4H3
InChIKeyAROZOTMFKFODAG-UHFFFAOYSA-N
XLogP6.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 90196378) is 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C)(CCSc3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is AROZOTMFKFODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3S/c1-14-11-15(2)20(16(3)12-14)21-19(28)13-23(4,30-22(21)29)9-10-31-18-7-5-17(6-8-18)24(25,26)27/h5-8,11-12,21H,9-10,13H2,1-4H3.
What are the key properties of 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 450.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 90196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).