propan-2-yl 3-bromothiophene-2-carboxylate

C8H9BrO2S — CID 60979537

IUPACpropan-2-yl 3-bromothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h3-5H,1-2H3
InChIKeyPFLZDZRYIMIVOU-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.08
Rot. Bonds2

About propan-2-yl 3-bromothiophene-2-carboxylate

propan-2-yl 3-bromothiophene-2-carboxylate (PubChem CID 60979537) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is propan-2-yl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-bromothiophene-2-carboxylate
PubChem CID60979537
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Namepropan-2-yl 3-bromothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h3-5H,1-2H3
InChIKeyPFLZDZRYIMIVOU-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromothiophene-2-carboxylate?
The IUPAC name of propan-2-yl 3-bromothiophene-2-carboxylate (CID 60979537) is propan-2-yl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-bromothiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 3-bromothiophene-2-carboxylate is CC(C)OC(=O)c1sccc1Br.
What is the InChIKey of propan-2-yl 3-bromothiophene-2-carboxylate?
The InChIKey is PFLZDZRYIMIVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h3-5H,1-2H3.
What are the key properties of propan-2-yl 3-bromothiophene-2-carboxylate?
propan-2-yl 3-bromothiophene-2-carboxylate has a molecular weight of 249.13 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 60979537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).