1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one

C11H11FO3S — CID 117199722

IUPAC1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
SMILESCC(=O)CC1CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H11FO3S/c1-7(13)5-8-6-16(14,15)10-4-2-3-9(12)11(8)10/h2-4,8H,5-6H2,1H3
InChIKeyNEUFYQDRHJBOJZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.68
Rot. Bonds2

About 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one

1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one (PubChem CID 117199722) has the molecular formula C11H11FO3S and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
PubChem CID117199722
Molecular FormulaC11H11FO3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
SMILESCC(=O)CC1CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H11FO3S/c1-7(13)5-8-6-16(14,15)10-4-2-3-9(12)11(8)10/h2-4,8H,5-6H2,1H3
InChIKeyNEUFYQDRHJBOJZ-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzo(b)thiophene-3(2H)-one 1,1-dioxide
CID 70780
2-Methyl-2,3-dihydro-1lambda6-benzothiophene-1,1,3-trione
CID 12330800
3-(4-Fluorophenyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 134962930
2,2,2-Trifluoro-1-(3-phenyl-2,3-dihydro-1-benzothiophen-2-yl)ethanone
CID 135036231
(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 26338373
Benzo[b]thiophene, 2,3-dihydro-3-methyl-, 1,1-dioxide
CID 12285319
1-(3-Fluoro-4-(methylsulfonyl)phenyl)propan-2-one
CID 57351278
1-(4-Fluoro-3-methanesulfonyl-phenyl)-propan-2-one
CID 57466815
1,1,1-Trifluoro-4-(2-methanesulfonylphenyl)-4-methylpentan-2-one
CID 58026162
3-(4-Fluoro-2-methanesulfonyl-phenyl)-propionaldehyde
CID 58126952
1-(4-Fluorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144455
7-Tert-butylsulfonyl-1-(3-fluorophenyl)heptan-2-one
CID 58144527

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The IUPAC name of 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one (CID 117199722) is 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The canonical SMILES for 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one is CC(=O)CC1CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
The InChIKey is NEUFYQDRHJBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3S/c1-7(13)5-8-6-16(14,15)10-4-2-3-9(12)11(8)10/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one?
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one is sourced from PubChem (CID 117199722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).