ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate

C12H13F3O2S — CID 14062054

IUPACethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLMOYOMWZBVGFOJ-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.66
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate

ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate (PubChem CID 14062054) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate
PubChem CID14062054
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate
SMILESCCOC(=O)CC(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLMOYOMWZBVGFOJ-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate (CID 14062054) is ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate is CCOC(=O)CC(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate?
The InChIKey is LMOYOMWZBVGFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate?
ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate has a molecular weight of 278.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-phenylsulfanylbutanoate is sourced from PubChem (CID 14062054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).