1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone

C11H10O4S — CID 117121405

IUPAC1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCOc1ccc2c(c1)C=C(C(C)=O)S2(=O)=O
InChIInChI=1S/C11H10O4S/c1-7(12)11-6-8-5-9(15-2)3-4-10(8)16(11,13)14/h3-6H,1-2H3
InChIKeyXUNOBODCQXHCLO-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.41
Rot. Bonds2

About 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone

1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone (PubChem CID 117121405) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
PubChem CID117121405
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCOc1ccc2c(c1)C=C(C(C)=O)S2(=O)=O
InChIInChI=1S/C11H10O4S/c1-7(12)11-6-8-5-9(15-2)3-4-10(8)16(11,13)14/h3-6H,1-2H3
InChIKeyXUNOBODCQXHCLO-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115072102
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
1-[(1R)-1-amino-5-methoxyinden-1-yl]ethanone
CID 141269565
ethyl 6-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138964525
ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138966901
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
CID 139070317
8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
CID 87549244
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone (CID 117121405) is 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone is COc1ccc2c(c1)C=C(C(C)=O)S2(=O)=O.
What is the InChIKey of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The InChIKey is XUNOBODCQXHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-7(12)11-6-8-5-9(15-2)3-4-10(8)16(11,13)14/h3-6H,1-2H3.
What are the key properties of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone has a molecular weight of 238.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 117121405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).