1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone

C11H10O3S — CID 117204380

IUPAC1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
SMILESCC(=O)c1cccc2c1C(C)=CS2(=O)=O
InChIInChI=1S/C11H10O3S/c1-7-6-15(13,14)10-5-3-4-9(8(2)12)11(7)10/h3-6H,1-2H3
InChIKeyHRNCLDHYWWPQSJ-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.04
Rot. Bonds1

About 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone

1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone (PubChem CID 117204380) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
PubChem CID117204380
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
SMILESCC(=O)c1cccc2c1C(C)=CS2(=O)=O
InChIInChI=1S/C11H10O3S/c1-7-6-15(13,14)10-5-3-4-9(8(2)12)11(7)10/h3-6H,1-2H3
InChIKeyHRNCLDHYWWPQSJ-UHFFFAOYSA-N
XLogP2.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.04
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-1-benzothiophen-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone (CID 117204380) is 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone is CC(=O)c1cccc2c1C(C)=CS2(=O)=O.
What is the InChIKey of 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone?
The InChIKey is HRNCLDHYWWPQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-7-6-15(13,14)10-5-3-4-9(8(2)12)11(7)10/h3-6H,1-2H3.
What are the key properties of 1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone?
1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone has a molecular weight of 222.26 g/mol, XLogP of 2.04, 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-1-benzothiophen-4-yl)ethanone is sourced from PubChem (CID 117204380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).