2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde

C15H9BrOS — CID 134844049

IUPAC2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1sc2ccccc2c1Br
InChIInChI=1S/C15H9BrOS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-9H
InChIKeyAVGSNBYOBUWTCH-UHFFFAOYSA-N
MW317.21 g/mol
LogP5.14
Rot. Bonds2

About 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde

2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde (PubChem CID 134844049) has the molecular formula C15H9BrOS and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde
PubChem CID134844049
Molecular FormulaC15H9BrOS
Molecular Weight317.21 g/mol
Exact Mass315.96
IUPAC Name2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1sc2ccccc2c1Br
InChIInChI=1S/C15H9BrOS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-9H
InChIKeyAVGSNBYOBUWTCH-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.21
LogP ≤ 55.14
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

1-Benzothiophene-2-carbaldehyde
CID 736500
1-Benzothiophene-3-carbaldehyde
CID 227328
5-Bromo-1-benzothiophene-3-carbaldehyde
CID 7537499
Dibenzo[b,d]thiophene-4-carbaldehyde
CID 641359
3-Bromo-1-benzothiophene-2-carbaldehyde
CID 12506014
3-Methylbenzo(b)thiophene-2-carboxaldehyde
CID 519918
Dibenzothiophene-2,8-dicarbaldehyde
CID 3448016
2-Bromo-1-benzothiophene-3-carbaldehyde
CID 12317268
3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione
CID 154732722
5-(4-Bromophenyl)thiophene-2-carbaldehyde
CID 3578056
5-Bromo-benzo[b]thiophene-2-carbaldehyde
CID 618035
6-Bromobenzo[b]thiophene-2-carbaldehyde
CID 56832309

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde?
The IUPAC name of 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde (CID 134844049) is 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde.
What is the SMILES notation for 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde?
The canonical SMILES for 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde is O=Cc1ccccc1-c1sc2ccccc2c1Br.
What is the InChIKey of 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde?
The InChIKey is AVGSNBYOBUWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrOS/c16-14-12-7-3-4-8-13(12)18-15(14)11-6-2-1-5-10(11)9-17/h1-9H.
What are the key properties of 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde?
2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde has a molecular weight of 317.21 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-benzothiophen-2-yl)benzaldehyde is sourced from PubChem (CID 134844049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).