ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate

C12H13F3O3S — CID 138972233

IUPACethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-3-17-11(16)8(2)19-10-6-4-9(5-7-10)18-12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyMUYWUPJJZGWHHG-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate

ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate (PubChem CID 138972233) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
PubChem CID138972233
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-3-17-11(16)8(2)19-10-6-4-9(5-7-10)18-12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyMUYWUPJJZGWHHG-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
ethyl 2-(4-methoxyphenyl)sulfanyl-3-methylbutanoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
CID 158933985
ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate
CID 23048449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate (CID 138972233) is ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate?
The InChIKey is MUYWUPJJZGWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-3-17-11(16)8(2)19-10-6-4-9(5-7-10)18-12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate?
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate has a molecular weight of 294.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 138972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).