2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

C25H30F3O3S+ — CID 169017875

IUPAC2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H30F3O3S/c1-17-14-21(32-12-6-5-7-13-32)15-18(2)23(17)30-16-22(29)31-24(3,4)19-8-10-20(11-9-19)25(26,27)28/h8-11,14-15H,5-7,12-13,16H2,1-4H3/q+1
InChIKeyMLMXCAGGVWQMSL-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.34
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017875) has the molecular formula C25H30F3O3S+ and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID169017875
Molecular FormulaC25H30F3O3S+
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H30F3O3S/c1-17-14-21(32-12-6-5-7-13-32)15-18(2)23(17)30-16-22(29)31-24(3,4)19-8-10-20(11-9-19)25(26,27)28/h8-11,14-15H,5-7,12-13,16H2,1-4H3/q+1
InChIKeyMLMXCAGGVWQMSL-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate with MolForge

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Related Compounds

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 169017334
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051077
(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051576
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017123
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282804
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate (CID 169017875) is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is Cc1cc([S+]2CCCCC2)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is MLMXCAGGVWQMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3O3S/c1-17-14-21(32-12-6-5-7-13-32)15-18(2)23(17)30-16-22(29)31-24(3,4)19-8-10-20(11-9-19)25(26,27)28/h8-11,14-15H,5-7,12-13,16H2,1-4H3/q+1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate?
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 467.57 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).