1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone

C11H7F3O3S — CID 117121928

IUPAC1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
SMILESCC(=O)C1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H7F3O3S/c1-6(15)9-5-18(16,17)10-4-7(11(12,13)14)2-3-8(9)10/h2-5H,1H3
InChIKeyLRWRMRZJUIKAIZ-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.42
Rot. Bonds1

About 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone

1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone (PubChem CID 117121928) has the molecular formula C11H7F3O3S and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
PubChem CID117121928
Molecular FormulaC11H7F3O3S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Name1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
SMILESCC(=O)C1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H7F3O3S/c1-6(15)9-5-18(16,17)10-4-7(11(12,13)14)2-3-8(9)10/h2-5H,1H3
InChIKeyLRWRMRZJUIKAIZ-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-ol
CID 117121915
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117121914
1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine
CID 99973097
O-[[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]methyl]hydroxylamine
CID 117196106
3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117121926
6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117121949
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
CID 177250854
1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 155432053
3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117120778
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone?
The IUPAC name of 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone (CID 117121928) is 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone?
The canonical SMILES for 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone is CC(=O)C1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone?
The InChIKey is LRWRMRZJUIKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3S/c1-6(15)9-5-18(16,17)10-4-7(11(12,13)14)2-3-8(9)10/h2-5H,1H3.
What are the key properties of 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone?
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone has a molecular weight of 276.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 117121928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).