6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde

C9H5BrOS2 — CID 130854969

IUPAC6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(S)c(Br)cc2s1
InChIInChI=1S/C9H5BrOS2/c10-7-3-9-5(2-8(7)12)1-6(4-11)13-9/h1-4,12H
InChIKeyWXNDUBRIIAODDU-UHFFFAOYSA-N
MW273.18 g/mol
LogP3.77
Rot. Bonds1

About 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde

6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130854969) has the molecular formula C9H5BrOS2 and a molecular weight of 273.18 g/mol. Its IUPAC name is 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130854969
Molecular FormulaC9H5BrOS2
Molecular Weight273.18 g/mol
Exact Mass271.90
IUPAC Name6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(S)c(Br)cc2s1
InChIInChI=1S/C9H5BrOS2/c10-7-3-9-5(2-8(7)12)1-6(4-11)13-9/h1-4,12H
InChIKeyWXNDUBRIIAODDU-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
CID 131053989
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196044
5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
CID 130898445
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
6-bromothieno[2,3-b]pyridine-2-carbaldehyde
CID 82387205
4-bromo-5-(dimethylamino)thiophene-2-carbaldehyde
CID 96590788
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805675
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
6-(aminomethyl)-1-benzothiophene-2-carbaldehyde;methanol
CID 143318419

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130854969) is 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1cc2cc(S)c(Br)cc2s1.
What is the InChIKey of 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is WXNDUBRIIAODDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrOS2/c10-7-3-9-5(2-8(7)12)1-6(4-11)13-9/h1-4,12H.
What are the key properties of 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 273.18 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130854969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).