3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid

C11H12O4S — CID 117353193

IUPAC3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1CCS2(=O)=O
InChIInChI=1S/C11H12O4S/c12-11(13)5-4-8-2-1-3-10-9(8)6-7-16(10,14)15/h1-3H,4-7H2,(H,12,13)
InChIKeyOCDHSWFFTYDXMC-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.03
Rot. Bonds3

About 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid

3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (PubChem CID 117353193) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
PubChem CID117353193
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1CCS2(=O)=O
InChIInChI=1S/C11H12O4S/c12-11(13)5-4-8-2-1-3-10-9(8)6-7-16(10,14)15/h1-3H,4-7H2,(H,12,13)
InChIKeyOCDHSWFFTYDXMC-UHFFFAOYSA-N
XLogP1.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.03
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-4-yl)propanoic acid?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (CID 117353193) is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid is O=C(O)CCc1cccc2c1CCS2(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The InChIKey is OCDHSWFFTYDXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c12-11(13)5-4-8-2-1-3-10-9(8)6-7-16(10,14)15/h1-3H,4-7H2,(H,12,13).
What are the key properties of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.03, 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-4-yl)propanoic acid is sourced from PubChem (CID 117353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).