3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid

C12H14O4S — CID 117203843

IUPAC3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
SMILESCC1CS(=O)(=O)c2cc(CCC(=O)O)ccc21
InChIInChI=1S/C12H14O4S/c1-8-7-17(15,16)11-6-9(2-4-10(8)11)3-5-12(13)14/h2,4,6,8H,3,5,7H2,1H3,(H,13,14)
InChIKeyBOWNFFQTRZXUJL-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.59
Rot. Bonds3

About 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid

3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid (PubChem CID 117203843) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
PubChem CID117203843
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
SMILESCC1CS(=O)(=O)c2cc(CCC(=O)O)ccc21
InChIInChI=1S/C12H14O4S/c1-8-7-17(15,16)11-6-9(2-4-10(8)11)3-5-12(13)14/h2,4,6,8H,3,5,7H2,1H3,(H,13,14)
InChIKeyBOWNFFQTRZXUJL-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine
CID 117203801
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid (CID 117203843) is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid is CC1CS(=O)(=O)c2cc(CCC(=O)O)ccc21.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
The InChIKey is BOWNFFQTRZXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-7-17(15,16)11-6-9(2-4-10(8)11)3-5-12(13)14/h2,4,6,8H,3,5,7H2,1H3,(H,13,14).
What are the key properties of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid?
3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid is sourced from PubChem (CID 117203843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).