3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione

C13H11F3O2S — CID 174808709

IUPAC3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione
SMILESO=C1SC(C(F)(F)F)C(=O)C1CCc1ccccc1
InChIInChI=1S/C13H11F3O2S/c14-13(15,16)11-10(17)9(12(18)19-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyHQSYJYJYTNQYNK-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.01
Rot. Bonds3

About 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione

3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione (PubChem CID 174808709) has the molecular formula C13H11F3O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione.

Molecular Properties

Compound Name3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione
PubChem CID174808709
Molecular FormulaC13H11F3O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione
SMILESO=C1SC(C(F)(F)F)C(=O)C1CCc1ccccc1
InChIInChI=1S/C13H11F3O2S/c14-13(15,16)11-10(17)9(12(18)19-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyHQSYJYJYTNQYNK-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione?
The IUPAC name of 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione (CID 174808709) is 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione.
What is the SMILES notation for 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione?
The canonical SMILES for 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione is O=C1SC(C(F)(F)F)C(=O)C1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione?
The InChIKey is HQSYJYJYTNQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2S/c14-13(15,16)11-10(17)9(12(18)19-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2.
What are the key properties of 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione?
3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione has a molecular weight of 288.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-5-(trifluoromethyl)thiolane-2,4-dione is sourced from PubChem (CID 174808709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).