2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid

C10H10O4S — CID 5079559

IUPAC2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H10O4S/c1-10(9(11)12)6-7-4-2-3-5-8(7)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)
InChIKeyNSWSKGNGXXLTLL-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.86
Rot. Bonds1

About 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid

2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid (PubChem CID 5079559) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid
PubChem CID5079559
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccccc2S1(=O)=O
InChIInChI=1S/C10H10O4S/c1-10(9(11)12)6-7-4-2-3-5-8(7)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)
InChIKeyNSWSKGNGXXLTLL-UHFFFAOYSA-N
XLogP0.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid (CID 5079559) is 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid is CC1(C(=O)O)Cc2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid?
The InChIKey is NSWSKGNGXXLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-10(9(11)12)6-7-4-2-3-5-8(7)15(10,13)14/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid?
2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-3H-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 5079559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).