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

C14H18O4S — CID 83149413

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(C(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18O4S/c1-9(2)14(3,13(15)16)11-8-19(17,18)12-7-5-4-6-10(11)12/h4-7,9,11H,8H2,1-3H3,(H,15,16)
InChIKeyAYUXVBWGOWNAQN-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.30
Rot. Bonds3

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

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid (PubChem CID 83149413) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
PubChem CID83149413
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(C(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18O4S/c1-9(2)14(3,13(15)16)11-8-19(17,18)12-7-5-4-6-10(11)12/h4-7,9,11H,8H2,1-3H3,(H,15,16)
InChIKeyAYUXVBWGOWNAQN-UHFFFAOYSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
CID 81223594
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
CID 55097272
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
3-[1-bromo-2-(bromomethyl)pentan-2-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 79453382
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol
CID 106506394
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202013
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine
CID 65020310
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-2-one
CID 79428432

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid (CID 83149413) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid is CC(C)C(C)(C(=O)O)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid?
The InChIKey is AYUXVBWGOWNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9(2)14(3,13(15)16)11-8-19(17,18)12-7-5-4-6-10(11)12/h4-7,9,11H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83149413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).