tert-butyl 5-bromothiophene-3-carboxylate

C9H11BrO2S — CID 79496398

IUPACtert-butyl 5-bromothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(Br)c1
InChIInChI=1S/C9H11BrO2S/c1-9(2,3)12-8(11)6-4-7(10)13-5-6/h4-5H,1-3H3
InChIKeyRJRPYIPWMHEHKV-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 5-bromothiophene-3-carboxylate

tert-butyl 5-bromothiophene-3-carboxylate (PubChem CID 79496398) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is tert-butyl 5-bromothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromothiophene-3-carboxylate
PubChem CID79496398
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Nametert-butyl 5-bromothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(Br)c1
InChIInChI=1S/C9H11BrO2S/c1-9(2,3)12-8(11)6-4-7(10)13-5-6/h4-5H,1-3H3
InChIKeyRJRPYIPWMHEHKV-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromothiophene-3-carboxylate?
The IUPAC name of tert-butyl 5-bromothiophene-3-carboxylate (CID 79496398) is tert-butyl 5-bromothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 5-bromothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 5-bromothiophene-3-carboxylate is CC(C)(C)OC(=O)c1csc(Br)c1.
What is the InChIKey of tert-butyl 5-bromothiophene-3-carboxylate?
The InChIKey is RJRPYIPWMHEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-9(2,3)12-8(11)6-4-7(10)13-5-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 5-bromothiophene-3-carboxylate?
tert-butyl 5-bromothiophene-3-carboxylate has a molecular weight of 263.16 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromothiophene-3-carboxylate is sourced from PubChem (CID 79496398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).