5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde

C13H19BrOS — CID 122510135

IUPAC5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
SMILESCCCCC(CC)Cc1cc(C=O)sc1Br
InChIInChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14/h8-10H,3-7H2,1-2H3
InChIKeyPNBKVZNVWABGOG-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.08
Rot. Bonds7

About 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde

5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde (PubChem CID 122510135) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
PubChem CID122510135
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
SMILESCCCCC(CC)Cc1cc(C=O)sc1Br
InChIInChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14/h8-10H,3-7H2,1-2H3
InChIKeyPNBKVZNVWABGOG-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933540
2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid
CID 158474092
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde (CID 122510135) is 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde is CCCCC(CC)Cc1cc(C=O)sc1Br.
What is the InChIKey of 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde?
The InChIKey is PNBKVZNVWABGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-3-5-6-10(4-2)7-11-8-12(9-15)16-13(11)14/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde?
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde has a molecular weight of 303.26 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 122510135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).