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

C13H16O4S — CID 117203139

IUPAC2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESCC1CS(=O)(=O)c2cccc(C(C)(C)C(=O)O)c21
InChIInChI=1S/C13H16O4S/c1-8-7-18(16,17)10-6-4-5-9(11(8)10)13(2,3)12(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYDWWMIVWJSMJSG-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.94
Rot. Bonds2

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

2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (PubChem CID 117203139) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
PubChem CID117203139
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESCC1CS(=O)(=O)c2cccc(C(C)(C)C(=O)O)c21
InChIInChI=1S/C13H16O4S/c1-8-7-18(16,17)10-6-4-5-9(11(8)10)13(2,3)12(14)15/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYDWWMIVWJSMJSG-UHFFFAOYSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (CID 117203139) is 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid is CC1CS(=O)(=O)c2cccc(C(C)(C)C(=O)O)c21.
What is the InChIKey of 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The InChIKey is YDWWMIVWJSMJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8-7-18(16,17)10-6-4-5-9(11(8)10)13(2,3)12(14)15/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid is sourced from PubChem (CID 117203139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).