2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid

C11H10O4S — CID 117204622

IUPAC2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid
SMILESCC1=Cc2cc(CC(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C11H10O4S/c1-7-4-9-5-8(6-11(12)13)2-3-10(9)16(7,14)15/h2-5H,6H2,1H3,(H,12,13)
InChIKeyMDSXPQJVAVNFBA-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.46
Rot. Bonds2

About 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid

2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid (PubChem CID 117204622) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid
PubChem CID117204622
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid
SMILESCC1=Cc2cc(CC(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C11H10O4S/c1-7-4-9-5-8(6-11(12)13)2-3-10(9)16(7,14)15/h2-5H,6H2,1H3,(H,12,13)
InChIKeyMDSXPQJVAVNFBA-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid
CID 135263398
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
2-spiro[cyclohexane-1,1'-indene]-5'-ylacetic acid
CID 154135163
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid
CID 117359245
2-(2,3-dimethyl-1H-indol-6-yl)acetic acid
CID 82396921
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
CID 600423
2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid
CID 118811989

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid (CID 117204622) is 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid is CC1=Cc2cc(CC(=O)O)ccc2S1(=O)=O.
What is the InChIKey of 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid?
The InChIKey is MDSXPQJVAVNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-7-4-9-5-8(6-11(12)13)2-3-10(9)16(7,14)15/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid?
2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid has a molecular weight of 238.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,1-dioxo-1-benzothiophen-5-yl)acetic acid is sourced from PubChem (CID 117204622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).