2-(3-bromophenyl)sulfanylacetaldehyde

C8H7BrOS — CID 54207493

IUPAC2-(3-bromophenyl)sulfanylacetaldehyde
SMILESO=CCSc1cccc(Br)c1
InChIInChI=1S/C8H7BrOS/c9-7-2-1-3-8(6-7)11-5-4-10/h1-4,6H,5H2
InChIKeyOTIHOXNSQWRNJN-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.74
Rot. Bonds3

About 2-(3-bromophenyl)sulfanylacetaldehyde

2-(3-bromophenyl)sulfanylacetaldehyde (PubChem CID 54207493) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanylacetaldehyde
PubChem CID54207493
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name2-(3-bromophenyl)sulfanylacetaldehyde
SMILESO=CCSc1cccc(Br)c1
InChIInChI=1S/C8H7BrOS/c9-7-2-1-3-8(6-7)11-5-4-10/h1-4,6H,5H2
InChIKeyOTIHOXNSQWRNJN-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 52.74
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-(3-bromophenyl)sulfanylacetaldehyde?
The IUPAC name of 2-(3-bromophenyl)sulfanylacetaldehyde (CID 54207493) is 2-(3-bromophenyl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(3-bromophenyl)sulfanylacetaldehyde?
The canonical SMILES for 2-(3-bromophenyl)sulfanylacetaldehyde is O=CCSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanylacetaldehyde?
The InChIKey is OTIHOXNSQWRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c9-7-2-1-3-8(6-7)11-5-4-10/h1-4,6H,5H2.
What are the key properties of 2-(3-bromophenyl)sulfanylacetaldehyde?
2-(3-bromophenyl)sulfanylacetaldehyde has a molecular weight of 231.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanylacetaldehyde is sourced from PubChem (CID 54207493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).