4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde

C10H9BrO2S — CID 79332617

IUPAC4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Br)cc1SC1COC1
InChIInChI=1S/C10H9BrO2S/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-4,9H,5-6H2
InChIKeyKHTAHOHXSOXVRV-UHFFFAOYSA-N
MW273.15 g/mol
LogP2.75
Rot. Bonds3

About 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde

4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde (PubChem CID 79332617) has the molecular formula C10H9BrO2S and a molecular weight of 273.15 g/mol. Its IUPAC name is 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde
PubChem CID79332617
Molecular FormulaC10H9BrO2S
Molecular Weight273.15 g/mol
Exact Mass271.95
IUPAC Name4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Br)cc1SC1COC1
InChIInChI=1S/C10H9BrO2S/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-4,9H,5-6H2
InChIKeyKHTAHOHXSOXVRV-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde?
The IUPAC name of 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde (CID 79332617) is 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde is O=Cc1ccc(Br)cc1SC1COC1.
What is the InChIKey of 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde?
The InChIKey is KHTAHOHXSOXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2S/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-4,9H,5-6H2.
What are the key properties of 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde?
4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde has a molecular weight of 273.15 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxetan-3-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 79332617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).