3-(2,2,2-trifluoroacetyl)thiolan-2-one

C6H5F3O2S — CID 55254749

IUPAC3-(2,2,2-trifluoroacetyl)thiolan-2-one
SMILESO=C1SCCC1C(=O)C(F)(F)F
InChIInChI=1S/C6H5F3O2S/c7-6(8,9)4(10)3-1-2-12-5(3)11/h3H,1-2H2
InChIKeyOVDKJCPUGWGEJZ-UHFFFAOYSA-N
MW198.16 g/mol
LogP1.40
Rot. Bonds1

About 3-(2,2,2-trifluoroacetyl)thiolan-2-one

3-(2,2,2-trifluoroacetyl)thiolan-2-one (PubChem CID 55254749) has the molecular formula C6H5F3O2S and a molecular weight of 198.16 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)thiolan-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)thiolan-2-one
PubChem CID55254749
Molecular FormulaC6H5F3O2S
Molecular Weight198.16 g/mol
Exact Mass198.00
IUPAC Name3-(2,2,2-trifluoroacetyl)thiolan-2-one
SMILESO=C1SCCC1C(=O)C(F)(F)F
InChIInChI=1S/C6H5F3O2S/c7-6(8,9)4(10)3-1-2-12-5(3)11/h3H,1-2H2
InChIKeyOVDKJCPUGWGEJZ-UHFFFAOYSA-N
XLogP1.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 51.40
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'}

Analyze 3-(2,2,2-trifluoroacetyl)thiolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)thiolan-2-one?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)thiolan-2-one (CID 55254749) is 3-(2,2,2-trifluoroacetyl)thiolan-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)thiolan-2-one?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)thiolan-2-one is O=C1SCCC1C(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)thiolan-2-one?
The InChIKey is OVDKJCPUGWGEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O2S/c7-6(8,9)4(10)3-1-2-12-5(3)11/h3H,1-2H2.
What are the key properties of 3-(2,2,2-trifluoroacetyl)thiolan-2-one?
3-(2,2,2-trifluoroacetyl)thiolan-2-one has a molecular weight of 198.16 g/mol, XLogP of 1.40, 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-trifluoroacetyl)thiolan-2-one is sourced from PubChem (CID 55254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).