2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone

C9H7F3OS — CID 15191095

IUPAC2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone
SMILESCSc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyNAUFBIYCPREGRE-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.15
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone

2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone (PubChem CID 15191095) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone
PubChem CID15191095
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone
SMILESCSc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3OS/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyNAUFBIYCPREGRE-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)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 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone (CID 15191095) is 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone is CSc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone?
The InChIKey is NAUFBIYCPREGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone?
2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone has a molecular weight of 220.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 15191095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).