propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate

C9H11F3O3S — CID 18434742

IUPACpropyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C(F)(F)F)C1=O
InChIInChI=1S/C9H11F3O3S/c1-2-3-15-8(14)7-6(13)5(4-16-7)9(10,11)12/h5,7H,2-4H2,1H3
InChIKeyZMQSZMCTXWBFLX-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.80
Rot. Bonds3

About propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate

propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate (PubChem CID 18434742) has the molecular formula C9H11F3O3S and a molecular weight of 256.24 g/mol. Its IUPAC name is propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
PubChem CID18434742
Molecular FormulaC9H11F3O3S
Molecular Weight256.24 g/mol
Exact Mass256.04
IUPAC Namepropyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C(F)(F)F)C1=O
InChIInChI=1S/C9H11F3O3S/c1-2-3-15-8(14)7-6(13)5(4-16-7)9(10,11)12/h5,7H,2-4H2,1H3
InChIKeyZMQSZMCTXWBFLX-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate 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 propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate?
The IUPAC name of propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate (CID 18434742) is propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate.
What is the SMILES notation for propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate?
The canonical SMILES for propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate is CCCOC(=O)C1SCC(C(F)(F)F)C1=O.
What is the InChIKey of propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate?
The InChIKey is ZMQSZMCTXWBFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-2-3-15-8(14)7-6(13)5(4-16-7)9(10,11)12/h5,7H,2-4H2,1H3.
What are the key properties of propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate?
propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate has a molecular weight of 256.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate is sourced from PubChem (CID 18434742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).