2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid

C11H11BrO3S — CID 116872211

IUPAC2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C1(c2cc(Br)cs2)COC1
InChIInChI=1S/C11H11BrO3S/c12-6-1-9(16-3-6)11(4-15-5-11)8-2-7(8)10(13)14/h1,3,7-8H,2,4-5H2,(H,13,14)
InChIKeyLAFDKPGDUITCLM-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.50
Rot. Bonds3

About 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid

2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 116872211) has the molecular formula C11H11BrO3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
PubChem CID116872211
Molecular FormulaC11H11BrO3S
Molecular Weight303.18 g/mol
Exact Mass301.96
IUPAC Name2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C1(c2cc(Br)cs2)COC1
InChIInChI=1S/C11H11BrO3S/c12-6-1-9(16-3-6)11(4-15-5-11)8-2-7(8)10(13)14/h1,3,7-8H,2,4-5H2,(H,13,14)
InChIKeyLAFDKPGDUITCLM-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-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 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid (CID 116872211) is 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C1(c2cc(Br)cs2)COC1.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is LAFDKPGDUITCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3S/c12-6-1-9(16-3-6)11(4-15-5-11)8-2-7(8)10(13)14/h1,3,7-8H,2,4-5H2,(H,13,14).
What are the key properties of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 303.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116872211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).