3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione

C5H4F3NO2S — CID 130667364

IUPAC3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CC(F)(F)F
InChIInChI=1S/C5H4F3NO2S/c6-5(7,8)2-9-3(10)1-12-4(9)11/h1-2H2
InChIKeyROBNKCHOOIZDLN-UHFFFAOYSA-N
MW199.15 g/mol
LogP1.24
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione

3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 130667364) has the molecular formula C5H4F3NO2S and a molecular weight of 199.15 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione
PubChem CID130667364
Molecular FormulaC5H4F3NO2S
Molecular Weight199.15 g/mol
Exact Mass198.99
IUPAC Name3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CC(F)(F)F
InChIInChI=1S/C5H4F3NO2S/c6-5(7,8)2-9-3(10)1-12-4(9)11/h1-2H2
InChIKeyROBNKCHOOIZDLN-UHFFFAOYSA-N
XLogP1.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione (CID 130667364) is 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is ROBNKCHOOIZDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2S/c6-5(7,8)2-9-3(10)1-12-4(9)11/h1-2H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione?
3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 199.15 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130667364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).