propyl 3-bromothiophene-2-carboxylate

C8H9BrO2S — CID 61236355

IUPACpropyl 3-bromothiophene-2-carboxylate
SMILESCCCOC(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h3,5H,2,4H2,1H3
InChIKeyJBPMGCRKDPVYKG-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.08
Rot. Bonds3

About propyl 3-bromothiophene-2-carboxylate

propyl 3-bromothiophene-2-carboxylate (PubChem CID 61236355) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is propyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-bromothiophene-2-carboxylate
PubChem CID61236355
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Namepropyl 3-bromothiophene-2-carboxylate
SMILESCCCOC(=O)c1sccc1Br
InChIInChI=1S/C8H9BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h3,5H,2,4H2,1H3
InChIKeyJBPMGCRKDPVYKG-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Methyl thenoate
CID 79340
Ethyl 2-thenoate
CID 76052
3-Bromothiophene-2-carboxylic acid
CID 2739688
Methyl 3-bromothiophene-2-carboxylate
CID 2740074
Methyl 4,5-dibromothiophene-2-carboxylate
CID 2727707
Methyl 5-bromothiophene-2-carboxylate
CID 605713
Ethyl 5-bromothiophene-2-carboxylate
CID 605723
Methyl 5-(bromomethyl)thiophene-2-carboxylate
CID 11424851
Butyl 2-thenoate
CID 91997
Methyl 3-iodothiophene-2-carboxylate
CID 2759869
Methyl 4-bromo-5-methylthiophene-2-carboxylate
CID 18536848
Methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 10537693

Frequently Asked Questions

What is the IUPAC name of propyl 3-bromothiophene-2-carboxylate?
The IUPAC name of propyl 3-bromothiophene-2-carboxylate (CID 61236355) is propyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for propyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for propyl 3-bromothiophene-2-carboxylate is CCCOC(=O)c1sccc1Br.
What is the InChIKey of propyl 3-bromothiophene-2-carboxylate?
The InChIKey is JBPMGCRKDPVYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-2-4-11-8(10)7-6(9)3-5-12-7/h3,5H,2,4H2,1H3.
What are the key properties of propyl 3-bromothiophene-2-carboxylate?
propyl 3-bromothiophene-2-carboxylate has a molecular weight of 249.13 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 61236355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).