trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid

C8H7BrO2S — CID 96662930

IUPACtrans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(Br)cs1
InChIInChI=1S/C8H7BrO2S/c9-4-1-7(12-3-4)5-2-6(5)8(10)11/h1,3,5-6H,2H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyVUGPCJZSPUEEBE-PHDIDXHHSA-N
MW247.11 g/mol
LogP2.70
Rot. Bonds2

About trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 96662930) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid
PubChem CID96662930
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Nametrans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(Br)cs1
InChIInChI=1S/C8H7BrO2S/c9-4-1-7(12-3-4)5-2-6(5)8(10)11/h1,3,5-6H,2H2,(H,10,11)/t5-,6-/m1/s1
InChIKeyVUGPCJZSPUEEBE-PHDIDXHHSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid (CID 96662930) is trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1cc(Br)cs1.
What is the InChIKey of trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is VUGPCJZSPUEEBE-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H7BrO2S/c9-4-1-7(12-3-4)5-2-6(5)8(10)11/h1,3,5-6H,2H2,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 247.11 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 96662930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).