4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde

C9H4BrClOS — CID 130971687

IUPAC4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(Br)c2c(Cl)csc2c1
InChIInChI=1S/C9H4BrClOS/c10-6-1-5(3-12)2-8-9(6)7(11)4-13-8/h1-4H
InChIKeySIMVVDNEXFNOMO-UHFFFAOYSA-N
MW275.55 g/mol
LogP4.13
Rot. Bonds1

About 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde

4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde (PubChem CID 130971687) has the molecular formula C9H4BrClOS and a molecular weight of 275.55 g/mol. Its IUPAC name is 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
PubChem CID130971687
Molecular FormulaC9H4BrClOS
Molecular Weight275.55 g/mol
Exact Mass273.89
IUPAC Name4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(Br)c2c(Cl)csc2c1
InChIInChI=1S/C9H4BrClOS/c10-6-1-5(3-12)2-8-9(6)7(11)4-13-8/h1-4H
InChIKeySIMVVDNEXFNOMO-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.55
LogP ≤ 54.13
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-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805786
4-bromo-3-chloro-6-methyl-1-benzothiophene
CID 91756717
4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde
CID 107738165
4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131053440
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131033948
3,6-dibromo-1-benzothiophene-4-carbaldehyde
CID 131138177
6-bromo-3-chloro-1-benzothiophen-4-ol
CID 130925677
4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
CID 131123404
4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
CID 130878499
6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
CID 130961129
5-bromo-3,6-dichloro-1-benzothiophene
CID 131053565
2,6-dibromo-4-formylbenzonitrile
CID 163366052

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde (CID 130971687) is 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde is O=Cc1cc(Br)c2c(Cl)csc2c1.
What is the InChIKey of 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde?
The InChIKey is SIMVVDNEXFNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClOS/c10-6-1-5(3-12)2-8-9(6)7(11)4-13-8/h1-4H.
What are the key properties of 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde?
4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde has a molecular weight of 275.55 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130971687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).