3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid

C9H9BrO3S — CID 83826143

IUPAC3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(c2ccc(Br)s2)CCOC1
InChIInChI=1S/C9H9BrO3S/c10-7-2-1-6(14-7)9(8(11)12)3-4-13-5-9/h1-2H,3-5H2,(H,11,12)
InChIKeyZYLLRRUUNNEEAG-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.25
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid

3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid (PubChem CID 83826143) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid
PubChem CID83826143
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Name3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(c2ccc(Br)s2)CCOC1
InChIInChI=1S/C9H9BrO3S/c10-7-2-1-6(14-7)9(8(11)12)3-4-13-5-9/h1-2H,3-5H2,(H,11,12)
InChIKeyZYLLRRUUNNEEAG-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid (CID 83826143) is 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid is O=C(O)C1(c2ccc(Br)s2)CCOC1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid?
The InChIKey is ZYLLRRUUNNEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c10-7-2-1-6(14-7)9(8(11)12)3-4-13-5-9/h1-2H,3-5H2,(H,11,12).
What are the key properties of 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid?
3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid has a molecular weight of 277.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 83826143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).