1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone

C17H15F3OS — CID 121320701

IUPAC1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESCCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)=O
InChIInChI=1S/C17H15F3OS/c1-3-22-16-10-13(6-9-15(16)11(2)21)12-4-7-14(8-5-12)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyLVIZZZHXNDKOBN-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.69
Rot. Bonds4

About 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone

1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone (PubChem CID 121320701) has the molecular formula C17H15F3OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone
PubChem CID121320701
Molecular FormulaC17H15F3OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESCCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)=O
InChIInChI=1S/C17H15F3OS/c1-3-22-16-10-13(6-9-15(16)11(2)21)12-4-7-14(8-5-12)17(18,19)20/h4-10H,3H2,1-2H3
InChIKeyLVIZZZHXNDKOBN-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone (CID 121320701) is 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone is CCSc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)=O.
What is the InChIKey of 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone?
The InChIKey is LVIZZZHXNDKOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3OS/c1-3-22-16-10-13(6-9-15(16)11(2)21)12-4-7-14(8-5-12)17(18,19)20/h4-10H,3H2,1-2H3.
What are the key properties of 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone?
1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone has a molecular weight of 324.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 121320701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).