3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid

C13H16O4S — CID 117424628

IUPAC3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1)CCS2(=O)=O)C(=O)O
InChIInChI=1S/C13H16O4S/c1-13(2,12(14)15)8-9-3-4-11-10(7-9)5-6-18(11,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyIBAZNBHLXMNIFQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.67
Rot. Bonds3

About 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid

3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117424628) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117424628
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2c(c1)CCS2(=O)=O)C(=O)O
InChIInChI=1S/C13H16O4S/c1-13(2,12(14)15)8-9-3-4-11-10(7-9)5-6-18(11,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyIBAZNBHLXMNIFQ-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid (CID 117424628) is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2c(c1)CCS2(=O)=O)C(=O)O.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is IBAZNBHLXMNIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2,12(14)15)8-9-3-4-11-10(7-9)5-6-18(11,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid?
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117424628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).