1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one

C12H13F3O2S — CID 166640944

IUPAC1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCOc1c(CC(C)=O)cccc1SC(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-3-17-11-9(7-8(2)16)5-4-6-10(11)18-12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyUFOFESJGPMPFDO-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640944) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640944
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCOc1c(CC(C)=O)cccc1SC(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-3-17-11-9(7-8(2)16)5-4-6-10(11)18-12(13,14)15/h4-6H,3,7H2,1-2H3
InChIKeyUFOFESJGPMPFDO-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
CID 166640947
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
1-[4-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 118809816
1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640681
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641452
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640944) is 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one is CCOc1c(CC(C)=O)cccc1SC(F)(F)F.
What is the InChIKey of 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is UFOFESJGPMPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-3-17-11-9(7-8(2)16)5-4-6-10(11)18-12(13,14)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 278.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).