1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one

C11H8F6OS2 — CID 166640837

IUPAC1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)cc1SC(F)(F)F
InChIInChI=1S/C11H8F6OS2/c1-2-8(18)7-4-3-6(19-10(12,13)14)5-9(7)20-11(15,16)17/h3-5H,2H2,1H3
InChIKeyLVSJADJGZOSFNN-UHFFFAOYSA-N
MW334.31 g/mol
LogP5.50
Rot. Bonds4

About 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166640837) has the molecular formula C11H8F6OS2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166640837
Molecular FormulaC11H8F6OS2
Molecular Weight334.31 g/mol
Exact Mass333.99
IUPAC Name1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)cc1SC(F)(F)F
InChIInChI=1S/C11H8F6OS2/c1-2-8(18)7-4-3-6(19-10(12,13)14)5-9(7)20-11(15,16)17/h3-5H,2H2,1H3
InChIKeyLVSJADJGZOSFNN-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640781
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118802174
1-[2-methylsulfanyl-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640852
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
CID 177144720
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166640837) is 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccc(SC(F)(F)F)cc1SC(F)(F)F.
What is the InChIKey of 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is LVSJADJGZOSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6OS2/c1-2-8(18)7-4-3-6(19-10(12,13)14)5-9(7)20-11(15,16)17/h3-5H,2H2,1H3.
What are the key properties of 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 334.31 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166640837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).