2-ethylhexyl 3-bromothiophene-2-carboxylate

C13H19BrO2S — CID 172709274

IUPAC2-ethylhexyl 3-bromothiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1sccc1Br
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)9-16-13(15)12-11(14)7-8-17-12/h7-8,10H,3-6,9H2,1-2H3
InChIKeyFAHNEJBOGYILLN-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.88
Rot. Bonds7

About 2-ethylhexyl 3-bromothiophene-2-carboxylate

2-ethylhexyl 3-bromothiophene-2-carboxylate (PubChem CID 172709274) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-ethylhexyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 3-bromothiophene-2-carboxylate
PubChem CID172709274
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name2-ethylhexyl 3-bromothiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1sccc1Br
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)9-16-13(15)12-11(14)7-8-17-12/h7-8,10H,3-6,9H2,1-2H3
InChIKeyFAHNEJBOGYILLN-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-bromothiophene-2-carboxylate?
The IUPAC name of 2-ethylhexyl 3-bromothiophene-2-carboxylate (CID 172709274) is 2-ethylhexyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 3-bromothiophene-2-carboxylate is CCCCC(CC)COC(=O)c1sccc1Br.
What is the InChIKey of 2-ethylhexyl 3-bromothiophene-2-carboxylate?
The InChIKey is FAHNEJBOGYILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)9-16-13(15)12-11(14)7-8-17-12/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-bromothiophene-2-carboxylate?
2-ethylhexyl 3-bromothiophene-2-carboxylate has a molecular weight of 319.26 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 172709274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).