ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

C12H13F3O2S — CID 53425293

IUPACethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyWKKZSSRKIYKWET-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 53425293) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID53425293
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyWKKZSSRKIYKWET-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 53425293) is ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is CCOC(=O)CCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is WKKZSSRKIYKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-2-17-11(16)8-5-9-3-6-10(7-4-9)18-12(13,14)15/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 278.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 53425293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).