2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde

C10H9BrOS — CID 117199804

IUPAC2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1CSc2cccc(Br)c21
InChIInChI=1S/C10H9BrOS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,5,7H,4,6H2
InChIKeyUMHDTPICSGOXQL-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.23
Rot. Bonds2

About 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde

2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde (PubChem CID 117199804) has the molecular formula C10H9BrOS and a molecular weight of 257.15 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
PubChem CID117199804
Molecular FormulaC10H9BrOS
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1CSc2cccc(Br)c21
InChIInChI=1S/C10H9BrOS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,5,7H,4,6H2
InChIKeyUMHDTPICSGOXQL-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The IUPAC name of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde (CID 117199804) is 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde.
What is the SMILES notation for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The canonical SMILES for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde is O=CCC1CSc2cccc(Br)c21.
What is the InChIKey of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
The InChIKey is UMHDTPICSGOXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,5,7H,4,6H2.
What are the key properties of 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde?
2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde has a molecular weight of 257.15 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde is sourced from PubChem (CID 117199804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).