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

C9H7F3OS — CID 2760615

IUPAC2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyRNBAEXYXSJBXPN-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.15
Rot. Bonds2

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

2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone (PubChem CID 2760615) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone
PubChem CID2760615
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12/h2-5H,1H3
InChIKeyRNBAEXYXSJBXPN-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

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Related Compounds

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CID 74501
Thiochroman-4-one
CID 19048
4H-1-Benzothiopyran-4-one
CID 95225
Benzo(b)thiophene-2,3-dione
CID 97303
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
4-Hydroxy-1-thiocoumarin
CID 177787
2-(Trifluoromethyl)-9H-thioxanthen-9-one
CID 74324
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
2,2,2-Trifluoro-1-(5-phenylthiophen-2-yl)ethanone
CID 44543402

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone (CID 2760615) is 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone?
The InChIKey is RNBAEXYXSJBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methylsulfanylphenyl)ethanone?
2,2,2-trifluoro-1-(2-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-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 2760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).