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

C9H11BrO3S — CID 102828899

IUPAC2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid
SMILESCc1sc(CCOCC(=O)O)cc1Br
InChIInChI=1S/C9H11BrO3S/c1-6-8(10)4-7(14-6)2-3-13-5-9(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyNFEUSJZRWYUWJR-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.46
Rot. Bonds5

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

2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid (PubChem CID 102828899) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid
PubChem CID102828899
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid
SMILESCc1sc(CCOCC(=O)O)cc1Br
InChIInChI=1S/C9H11BrO3S/c1-6-8(10)4-7(14-6)2-3-13-5-9(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyNFEUSJZRWYUWJR-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 102828905
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
3-bromo-5-(2-chloroethyl)-2-methylthiophene
CID 102844914
2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid
CID 143191320
2-[2-(4-fluoro-3,5-dimethylphenyl)ethoxy]acetic acid
CID 65296765
2-[2-(5-methyl-1H-imidazol-4-yl)ethoxy]acetic acid
CID 19766364
2-[2-(5-fluorosulfonylthiophen-2-yl)ethoxy]acetic acid
CID 165442093
2-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethoxy]ethanol
CID 102831297
2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
CID 102841283
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
CID 79997142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid (CID 102828899) is 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid is Cc1sc(CCOCC(=O)O)cc1Br.
What is the InChIKey of 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid?
The InChIKey is NFEUSJZRWYUWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-6-8(10)4-7(14-6)2-3-13-5-9(11)12/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid?
2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid has a molecular weight of 279.16 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-5-methylthiophen-2-yl)ethoxy]acetic acid is sourced from PubChem (CID 102828899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).