3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde

C10H7BrOS2 — CID 130884370

IUPAC3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cccc(S)c2c1CBr
InChIInChI=1S/C10H7BrOS2/c11-4-6-9(5-12)14-8-3-1-2-7(13)10(6)8/h1-3,5,13H,4H2
InChIKeyMLGSSZLOQOSLJH-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.90
Rot. Bonds2

About 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde

3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130884370) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130884370
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cccc(S)c2c1CBr
InChIInChI=1S/C10H7BrOS2/c11-4-6-9(5-12)14-8-3-1-2-7(13)10(6)8/h1-3,5,13H,4H2
InChIKeyMLGSSZLOQOSLJH-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130884370) is 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cccc(S)c2c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is MLGSSZLOQOSLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c11-4-6-9(5-12)14-8-3-1-2-7(13)10(6)8/h1-3,5,13H,4H2.
What are the key properties of 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 287.20 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130884370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).