1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one

C12H13F3O2S — CID 118802174

IUPAC1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCOc1ccc(SC(F)(F)F)c(C(=O)CC)c1
InChIInChI=1S/C12H13F3O2S/c1-3-10(16)9-7-8(17-4-2)5-6-11(9)18-12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeySEMBEEANJOECMB-UHFFFAOYSA-N
MW278.30 g/mol
LogP4.29
Rot. Bonds5

About 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 118802174) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID118802174
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCOc1ccc(SC(F)(F)F)c(C(=O)CC)c1
InChIInChI=1S/C12H13F3O2S/c1-3-10(16)9-7-8(17-4-2)5-6-11(9)18-12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeySEMBEEANJOECMB-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
CID 83988127
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 118802174) is 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCOc1ccc(SC(F)(F)F)c(C(=O)CC)c1.
What is the InChIKey of 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is SEMBEEANJOECMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-3-10(16)9-7-8(17-4-2)5-6-11(9)18-12(13,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 278.30 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 118802174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).