ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate

C12H13F3O2S — CID 54499618

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-18-7-9-3-5-10(6-4-9)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyYBNDFQPHSNDPAG-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate

ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate (PubChem CID 54499618) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate
PubChem CID54499618
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-18-7-9-3-5-10(6-4-9)12(13,14)15/h3-6H,2,7-8H2,1H3
InChIKeyYBNDFQPHSNDPAG-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]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 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate (CID 54499618) is ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate is CCOC(=O)CSCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
The InChIKey is YBNDFQPHSNDPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-2-17-11(16)8-18-7-9-3-5-10(6-4-9)12(13,14)15/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate has a molecular weight of 278.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 54499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).