5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione

C20H17F3O3S — CID 91899485

IUPAC5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3S/c21-20(22,23)15-8-4-7-14(11-15)12-27-18-17(24)16(26-19(18)25)10-9-13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2
InChIKeyLHGGVYPISQCFNW-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.43
Rot. Bonds6

About 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione

5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione (PubChem CID 91899485) has the molecular formula C20H17F3O3S and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione
PubChem CID91899485
Molecular FormulaC20H17F3O3S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3S/c21-20(22,23)15-8-4-7-14(11-15)12-27-18-17(24)16(26-19(18)25)10-9-13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2
InChIKeyLHGGVYPISQCFNW-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.43
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 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione?
The IUPAC name of 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione (CID 91899485) is 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione.
What is the SMILES notation for 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione?
The canonical SMILES for 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione is O=C1OC(CCc2ccccc2)C(=O)C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione?
The InChIKey is LHGGVYPISQCFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3S/c21-20(22,23)15-8-4-7-14(11-15)12-27-18-17(24)16(26-19(18)25)10-9-13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2.
What are the key properties of 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione?
5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione has a molecular weight of 394.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]oxolane-2,4-dione is sourced from PubChem (CID 91899485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).