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

C11H11F3OS2 — CID 166640852

IUPAC1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC(F)(F)F)c1SC
InChIInChI=1S/C11H11F3OS2/c1-3-8(15)7-5-4-6-9(10(7)16-2)17-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyNUJMNQWTQOVONN-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.61
Rot. Bonds4

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

1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166640852) has the molecular formula C11H11F3OS2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166640852
Molecular FormulaC11H11F3OS2
Molecular Weight280.34 g/mol
Exact Mass280.02
IUPAC Name1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(SC(F)(F)F)c1SC
InChIInChI=1S/C11H11F3OS2/c1-3-8(15)7-5-4-6-9(10(7)16-2)17-11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyNUJMNQWTQOVONN-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[2-(methyldisulfanyl)phenyl]propan-1-one
CID 174805694
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
CID 170860575
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166640852) is 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1cccc(SC(F)(F)F)c1SC.
What is the InChIKey of 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is NUJMNQWTQOVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS2/c1-3-8(15)7-5-4-6-9(10(7)16-2)17-11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 280.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166640852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).