1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one

C11H11F3OS — CID 166640850

IUPAC1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(F)(F)F)c1SC
InChIInChI=1S/C11H11F3OS/c1-3-9(15)7-5-4-6-8(10(7)16-2)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyNXYRLGWDCQPDOH-UHFFFAOYSA-N
MW248.27 g/mol
LogP4.02
Rot. Bonds3

About 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one

1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 166640850) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID166640850
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C(F)(F)F)c1SC
InChIInChI=1S/C11H11F3OS/c1-3-9(15)7-5-4-6-8(10(7)16-2)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyNXYRLGWDCQPDOH-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 150013238
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
1-[3-methoxy-2-(trifluoromethyl)phenyl]propan-1-one
CID 134627051
1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one
CID 134617274
1-(3-fluoro-2-iodophenyl)propan-1-one
CID 118798307
1-(2-ethyl-3-fluorophenyl)propan-1-one
CID 118801897
acetyl 2-ethyl-3-(trifluoromethyl)benzoate
CID 151362688
1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640781

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one (CID 166640850) is 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1cccc(C(F)(F)F)c1SC.
What is the InChIKey of 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NXYRLGWDCQPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-3-9(15)7-5-4-6-8(10(7)16-2)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one?
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 248.27 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 166640850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).