4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid

C9H11BrO2S — CID 97034609

IUPAC4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrO2S/c1-5(2)3-7-6(10)4-8(13-7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyLCCWMTNHDGVKJZ-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.41
Rot. Bonds3

About 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid

4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid (PubChem CID 97034609) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
PubChem CID97034609
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)Cc1sc(C(=O)O)cc1Br
InChIInChI=1S/C9H11BrO2S/c1-5(2)3-7-6(10)4-8(13-7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyLCCWMTNHDGVKJZ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid (CID 97034609) is 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid is CC(C)Cc1sc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid?
The InChIKey is LCCWMTNHDGVKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-5(2)3-7-6(10)4-8(13-7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid?
4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid has a molecular weight of 263.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methylpropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 97034609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).