3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene

C13H13BrO2S — CID 55060850

IUPAC3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene
SMILESCCOc1cccc(OCc2sccc2Br)c1
InChIInChI=1S/C13H13BrO2S/c1-2-15-10-4-3-5-11(8-10)16-9-13-12(14)6-7-17-13/h3-8H,2,9H2,1H3
InChIKeyXSXLNVUGMFOLDC-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.49
Rot. Bonds5

About 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene

3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene (PubChem CID 55060850) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene
PubChem CID55060850
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene
SMILESCCOc1cccc(OCc2sccc2Br)c1
InChIInChI=1S/C13H13BrO2S/c1-2-15-10-4-3-5-11(8-10)16-9-13-12(14)6-7-17-13/h3-8H,2,9H2,1H3
InChIKeyXSXLNVUGMFOLDC-UHFFFAOYSA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[(3-ethylphenoxy)methyl]thiophene
CID 63457538
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ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
CID 65019528
(1S)-1-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78932867
5-[(3-bromothiophen-2-yl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107683066
1-[(3-bromothiophen-2-yl)methyl]-5-ethoxyindole
CID 116624048
1-bromo-3-ethoxybenzene;ethane
CID 143900364
2-[(3-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
CID 81176414
2-(3-ethoxyphenoxy)ethyl-dimethylazanium
CID 7413651
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 102946185
1-[2-[(3-bromothiophen-2-yl)methoxy]-4-methylphenyl]ethanol
CID 63651959

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene?
The IUPAC name of 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene (CID 55060850) is 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene is CCOc1cccc(OCc2sccc2Br)c1.
What is the InChIKey of 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene?
The InChIKey is XSXLNVUGMFOLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c1-2-15-10-4-3-5-11(8-10)16-9-13-12(14)6-7-17-13/h3-8H,2,9H2,1H3.
What are the key properties of 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene?
3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene has a molecular weight of 313.22 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3-ethoxyphenoxy)methyl]thiophene is sourced from PubChem (CID 55060850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).