1-[3-(trifluoromethylsulfanyl)phenyl]ethanone

C9H7F3OS — CID 2777838

IUPAC1-[3-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3
InChIKeyUKKYMJZZMADIAV-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.50
Rot. Bonds2

About 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone

1-[3-(trifluoromethylsulfanyl)phenyl]ethanone (PubChem CID 2777838) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfanyl)phenyl]ethanone
PubChem CID2777838
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name1-[3-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3
InChIKeyUKKYMJZZMADIAV-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone (CID 2777838) is 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone?
The InChIKey is UKKYMJZZMADIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-5H,1H3.
What are the key properties of 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone?
1-[3-(trifluoromethylsulfanyl)phenyl]ethanone has a molecular weight of 220.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 2777838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).