2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde

C13H19BrO2S — CID 175514195

IUPAC2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
SMILESCCCCC(CC)COc1csc(Br)c1C=O
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)8-16-12-9-17-13(14)11(12)7-15/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOPIRWVOCEHUFLU-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.92
Rot. Bonds8

About 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde

2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde (PubChem CID 175514195) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
PubChem CID175514195
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
SMILESCCCCC(CC)COc1csc(Br)c1C=O
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)8-16-12-9-17-13(14)11(12)7-15/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOPIRWVOCEHUFLU-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
3-(2-butyloctoxy)thiophene-2-carbaldehyde
CID 86706806
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
CID 141422374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde?
The IUPAC name of 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde (CID 175514195) is 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde.
What is the SMILES notation for 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde?
The canonical SMILES for 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde is CCCCC(CC)COc1csc(Br)c1C=O.
What is the InChIKey of 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde?
The InChIKey is OPIRWVOCEHUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-3-5-6-10(4-2)8-16-12-9-17-13(14)11(12)7-15/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde?
2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde has a molecular weight of 319.26 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde is sourced from PubChem (CID 175514195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).