1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one

C11H11F3O2S — CID 166640859

IUPAC1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1c(OC(F)(F)F)cccc1SC
InChIInChI=1S/C11H11F3O2S/c1-3-7(15)10-8(16-11(12,13)14)5-4-6-9(10)17-2/h4-6H,3H2,1-2H3
InChIKeyDDWBOZFMIJAJED-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one

1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 166640859) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID166640859
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1c(OC(F)(F)F)cccc1SC
InChIInChI=1S/C11H11F3O2S/c1-3-7(15)10-8(16-11(12,13)14)5-4-6-9(10)17-2/h4-6H,3H2,1-2H3
InChIKeyDDWBOZFMIJAJED-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870
1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 118843566
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
CID 171028640
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117
2-methylsulfanyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 43034362
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
CID 118040117

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one (CID 166640859) is 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1c(OC(F)(F)F)cccc1SC.
What is the InChIKey of 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is DDWBOZFMIJAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-3-7(15)10-8(16-11(12,13)14)5-4-6-9(10)17-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 264.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 166640859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).