1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone

C11H12O3S — CID 117203698

IUPAC1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)CC2C
InChIInChI=1S/C11H12O3S/c1-7-6-15(13,14)11-5-9(8(2)12)3-4-10(7)11/h3-5,7H,6H2,1-2H3
InChIKeyDMHMBICIBBUQBI-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.78
Rot. Bonds1

About 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone

1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone (PubChem CID 117203698) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone
PubChem CID117203698
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)S(=O)(=O)CC2C
InChIInChI=1S/C11H12O3S/c1-7-6-15(13,14)11-5-9(8(2)12)3-4-10(7)11/h3-5,7H,6H2,1-2H3
InChIKeyDMHMBICIBBUQBI-UHFFFAOYSA-N
XLogP1.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone (CID 117203698) is 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone is CC(=O)c1ccc2c(c1)S(=O)(=O)CC2C.
What is the InChIKey of 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone?
The InChIKey is DMHMBICIBBUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-6-15(13,14)11-5-9(8(2)12)3-4-10(7)11/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone?
1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone has a molecular weight of 224.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanone is sourced from PubChem (CID 117203698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).