2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid

C9H9BrO4S — CID 79997142

IUPAC2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
SMILESCc1cc(C(=O)COCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrO4S/c1-5-2-7(15-9(5)10)6(11)3-14-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)
InChIKeyWRPCXIPIWXPFMX-UHFFFAOYSA-N
MW293.14 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid

2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid (PubChem CID 79997142) has the molecular formula C9H9BrO4S and a molecular weight of 293.14 g/mol. Its IUPAC name is 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
PubChem CID79997142
Molecular FormulaC9H9BrO4S
Molecular Weight293.14 g/mol
Exact Mass291.94
IUPAC Name2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
SMILESCc1cc(C(=O)COCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrO4S/c1-5-2-7(15-9(5)10)6(11)3-14-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)
InChIKeyWRPCXIPIWXPFMX-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid (CID 79997142) is 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid is Cc1cc(C(=O)COCC(=O)O)sc1Br.
What is the InChIKey of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid?
The InChIKey is WRPCXIPIWXPFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4S/c1-5-2-7(15-9(5)10)6(11)3-14-4-8(12)13/h2H,3-4H2,1H3,(H,12,13).
What are the key properties of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid?
2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid has a molecular weight of 293.14 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 79997142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).