2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde

C9H9BrOS — CID 87425969

IUPAC2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde
SMILESCSc1ccc(CC=O)cc1Br
InChIInChI=1S/C9H9BrOS/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,5-6H,4H2,1H3
InChIKeyPOEHPCFXGMHJKP-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.91
Rot. Bonds3

About 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde

2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde (PubChem CID 87425969) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde
PubChem CID87425969
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde
SMILESCSc1ccc(CC=O)cc1Br
InChIInChI=1S/C9H9BrOS/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,5-6H,4H2,1H3
InChIKeyPOEHPCFXGMHJKP-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(iodomethyl)-1-methylsulfanylbenzene
CID 91881549
2-(3-bromo-4-methylphenyl)acetaldehyde
CID 54038789
2-(3-bromo-4-chlorophenyl)acetaldehyde
CID 83240739
5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole
CID 67670912
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
CID 84813773
2-(3-bromo-1-methylindol-6-yl)acetaldehyde
CID 83900513
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
2-amino-1-(3-bromo-4-methylsulfanylphenyl)ethanol
CID 84710742
2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine
CID 105424605
2-(3-bromo-4-methylsulfanylphenyl)-2-fluoroethanamine
CID 105424599
(3-bromo-4-methylsulfanylphenyl)-phenylmethanone
CID 90305373

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde?
The IUPAC name of 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde (CID 87425969) is 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde is CSc1ccc(CC=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde?
The InChIKey is POEHPCFXGMHJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde?
2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde has a molecular weight of 245.14 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde is sourced from PubChem (CID 87425969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).