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

C13H16O4S — CID 117424644

IUPAC3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)S(=O)(=O)CC2
InChIInChI=1S/C13H16O4S/c1-13(2,8-12(14)15)10-4-3-9-5-6-18(16,17)11(9)7-10/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyVVFHZSHTMQVFGT-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.77
Rot. Bonds3

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

3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid (PubChem CID 117424644) 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-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
PubChem CID117424644
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)S(=O)(=O)CC2
InChIInChI=1S/C13H16O4S/c1-13(2,8-12(14)15)10-4-3-9-5-6-18(16,17)11(9)7-10/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyVVFHZSHTMQVFGT-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
CID 116998166
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112942

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid (CID 117424644) is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2c(c1)S(=O)(=O)CC2.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid?
The InChIKey is VVFHZSHTMQVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2,8-12(14)15)10-4-3-9-5-6-18(16,17)11(9)7-10/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-6-yl)-3-methylbutanoic acid?
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.77, 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-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117424644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).