2-phenoxyethyl 3-bromothiophene-2-carboxylate

C13H11BrO3S — CID 78902301

IUPAC2-phenoxyethyl 3-bromothiophene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H11BrO3S/c14-11-6-9-18-12(11)13(15)17-8-7-16-10-4-2-1-3-5-10/h1-6,9H,7-8H2
InChIKeyBPRLXZCBXRLAOY-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.75
Rot. Bonds5

About 2-phenoxyethyl 3-bromothiophene-2-carboxylate

2-phenoxyethyl 3-bromothiophene-2-carboxylate (PubChem CID 78902301) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-phenoxyethyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 3-bromothiophene-2-carboxylate
PubChem CID78902301
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name2-phenoxyethyl 3-bromothiophene-2-carboxylate
SMILESO=C(OCCOc1ccccc1)c1sccc1Br
InChIInChI=1S/C13H11BrO3S/c14-11-6-9-18-12(11)13(15)17-8-7-16-10-4-2-1-3-5-10/h1-6,9H,7-8H2
InChIKeyBPRLXZCBXRLAOY-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 3-bromothiophene-2-carboxylate
CID 78902351
2-phenoxyethyl 2-aminoacetate
CID 61302270
[2-(2-phenoxyethoxycarbonyl)phenyl] thiophene-2-carboxylate
CID 17138532
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
CID 78902302
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
2-phenoxyethyl 2-aminopropanoate
CID 61301873
2-(2-phenoxyethoxy)-1-thiophen-2-ylethanone
CID 43798587
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-bromothiophene-2-carboxylate?
The IUPAC name of 2-phenoxyethyl 3-bromothiophene-2-carboxylate (CID 78902301) is 2-phenoxyethyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl 3-bromothiophene-2-carboxylate is O=C(OCCOc1ccccc1)c1sccc1Br.
What is the InChIKey of 2-phenoxyethyl 3-bromothiophene-2-carboxylate?
The InChIKey is BPRLXZCBXRLAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c14-11-6-9-18-12(11)13(15)17-8-7-16-10-4-2-1-3-5-10/h1-6,9H,7-8H2.
What are the key properties of 2-phenoxyethyl 3-bromothiophene-2-carboxylate?
2-phenoxyethyl 3-bromothiophene-2-carboxylate has a molecular weight of 327.20 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).