ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate

C12H11F3O3S — CID 177416622

IUPACethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2cccs2)(C(F)(F)F)O1
InChIInChI=1S/C12H11F3O3S/c1-2-17-10(16)6-8-7-11(18-8,12(13,14)15)9-4-3-5-19-9/h3-6H,2,7H2,1H3/b8-6+
InChIKeyKXWOERYZQJKPRQ-SOFGYWHQSA-N
MW292.28 g/mol
LogP3.37
Rot. Bonds3

About ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate

ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate (PubChem CID 177416622) has the molecular formula C12H11F3O3S and a molecular weight of 292.28 g/mol. Its IUPAC name is ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate
PubChem CID177416622
Molecular FormulaC12H11F3O3S
Molecular Weight292.28 g/mol
Exact Mass292.04
IUPAC Nameethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC(c2cccs2)(C(F)(F)F)O1
InChIInChI=1S/C12H11F3O3S/c1-2-17-10(16)6-8-7-11(18-8,12(13,14)15)9-4-3-5-19-9/h3-6H,2,7H2,1H3/b8-6+
InChIKeyKXWOERYZQJKPRQ-SOFGYWHQSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate 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 ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate (CID 177416622) is ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate is CCOC(=O)/C=C1\CC(c2cccs2)(C(F)(F)F)O1.
What is the InChIKey of ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate?
The InChIKey is KXWOERYZQJKPRQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H11F3O3S/c1-2-17-10(16)6-8-7-11(18-8,12(13,14)15)9-4-3-5-19-9/h3-6H,2,7H2,1H3/b8-6+.
What are the key properties of ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate?
ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate has a molecular weight of 292.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate is sourced from PubChem (CID 177416622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).