1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one

C11H11F3O2S — CID 166640870

IUPAC1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC)c(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2S/c1-3-8(15)7-4-5-10(17-2)9(6-7)16-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyDOOIEMYHCCCSOV-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.90
Rot. Bonds4

About 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one

1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 166640870) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID166640870
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC)c(OC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2S/c1-3-8(15)7-4-5-10(17-2)9(6-7)16-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyDOOIEMYHCCCSOV-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-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 166640859
(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
CID 69383411
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
(2R)-N-hydroxy-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 10066445
2-hydroxy-2-(2-methylsulfanyl-5-propanoylphenyl)acetic acid
CID 119013866
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
1-[3-(difluoromethoxy)-4-iodophenyl]propan-1-one
CID 134622430

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one (CID 166640870) is 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(SC)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is DOOIEMYHCCCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-3-8(15)7-4-5-10(17-2)9(6-7)16-11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one?
1-[4-methylsulfanyl-3-(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-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 166640870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).