2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

C12H12O4S — CID 117122495

IUPAC2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)S(=O)(=O)C(C(C)C(=O)O)=C2
InChIInChI=1S/C12H12O4S/c1-7-3-4-9-6-10(8(2)12(13)14)17(15,16)11(9)5-7/h3-6,8H,1-2H3,(H,13,14)
InChIKeyGDFSCTWKJNYRKI-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.84
Rot. Bonds2

About 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117122495) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
PubChem CID117122495
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESCc1ccc2c(c1)S(=O)(=O)C(C(C)C(=O)O)=C2
InChIInChI=1S/C12H12O4S/c1-7-3-4-9-6-10(8(2)12(13)14)17(15,16)11(9)5-7/h3-6,8H,1-2H3,(H,13,14)
InChIKeyGDFSCTWKJNYRKI-UHFFFAOYSA-N
XLogP1.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117122485
2-methylpropanoic acid;1,4-xylene
CID 142846820
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
2-(6-methylcinnolin-3-yl)propanoic acid
CID 83887030
2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
CID 117205198
2-methyl-2-(5-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117121304
2-(2-ethenyl-4-methylphenyl)propanoic acid
CID 54325809
dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
CID 70514513
2-(4-methyl-2-pyridinyl)propanoic acid tetrafluoroborate
CID 175113550
dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid
CID 173425891
2-amino-2-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 115072083
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (CID 117122495) is 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is Cc1ccc2c(c1)S(=O)(=O)C(C(C)C(=O)O)=C2.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is GDFSCTWKJNYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-3-4-9-6-10(8(2)12(13)14)17(15,16)11(9)5-7/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117122495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).