ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate

C11H11F3O2S — CID 58198439

IUPACethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyNZXXKPLELTZGAT-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate

ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 58198439) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID58198439
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyNZXXKPLELTZGAT-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate (CID 58198439) is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is NZXXKPLELTZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate?
ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 264.27 g/mol, XLogP of 3.36, 4 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]sulfanylacetate is sourced from PubChem (CID 58198439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).