5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione

C20H15F3O4S — CID 71100579

IUPAC5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OCC(=O)c3cccc(C(F)(F)F)c3)cc2)S1
InChIInChI=1S/C20H15F3O4S/c21-20(22,23)14-3-1-2-13(9-14)17(25)11-27-15-6-4-12(5-7-15)8-18-16(24)10-19(26)28-18/h1-7,9,18H,8,10-11H2
InChIKeySSNIQOHBSOQBSV-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.11
Rot. Bonds6

About 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100579) has the molecular formula C20H15F3O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100579
Molecular FormulaC20H15F3O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OCC(=O)c3cccc(C(F)(F)F)c3)cc2)S1
InChIInChI=1S/C20H15F3O4S/c21-20(22,23)14-3-1-2-13(9-14)17(25)11-27-15-6-4-12(5-7-15)8-18-16(24)10-19(26)28-18/h1-7,9,18H,8,10-11H2
InChIKeySSNIQOHBSOQBSV-UHFFFAOYSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;5-[[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 157303474
5-[[4-[2-(3-fluorophenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230267
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
CID 89297169
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123713366
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100700
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
5-[[4-[2-[4-(1,1-difluoropropoxy)phenyl]-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308020
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323532
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100579) is 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione is O=C1CC(=O)C(Cc2ccc(OCC(=O)c3cccc(C(F)(F)F)c3)cc2)S1.
What is the InChIKey of 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is SSNIQOHBSOQBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4S/c21-20(22,23)14-3-1-2-13(9-14)17(25)11-27-15-6-4-12(5-7-15)8-18-16(24)10-19(26)28-18/h1-7,9,18H,8,10-11H2.
What are the key properties of 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 408.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71100579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).