2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid

C12H12O4S — CID 117205198

IUPAC2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
SMILESCC1=Cc2cccc(C(C)C(=O)O)c2S1(=O)=O
InChIInChI=1S/C12H12O4S/c1-7-6-9-4-3-5-10(8(2)12(13)14)11(9)17(7,15)16/h3-6,8H,1-2H3,(H,13,14)
InChIKeyBLVMDGFZJCYXLG-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid

2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid (PubChem CID 117205198) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
PubChem CID117205198
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
SMILESCC1=Cc2cccc(C(C)C(=O)O)c2S1(=O)=O
InChIInChI=1S/C12H12O4S/c1-7-6-9-4-3-5-10(8(2)12(13)14)11(9)17(7,15)16/h3-6,8H,1-2H3,(H,13,14)
InChIKeyBLVMDGFZJCYXLG-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2-[3-(4-hydroxyphenyl)-2-methylphenyl]propanoic acid
CID 67119213
2-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]propanoic acid
CID 177029135
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
2-[2-(1,2,2,2-tetrafluoroethyl)phenyl]propanoic acid
CID 84728987
2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
2-(2,3-dihydro-1H-indol-4-yl)propanoic acid
CID 117119033
2-(1-methylisoquinolin-5-yl)propanoic acid
CID 58093528
1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196747
2-anthracen-1-ylpropanoic acid
CID 57031488
2-(1-hydroxyethyl)-1,1-dioxo-1-benzothiophen-7-ol
CID 117197036

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid?
The IUPAC name of 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid (CID 117205198) is 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid.
What is the SMILES notation for 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid?
The canonical SMILES for 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid is CC1=Cc2cccc(C(C)C(=O)O)c2S1(=O)=O.
What is the InChIKey of 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid?
The InChIKey is BLVMDGFZJCYXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-6-9-4-3-5-10(8(2)12(13)14)11(9)17(7,15)16/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of 2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid?
2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.02, 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-7-yl)propanoic acid is sourced from PubChem (CID 117205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).