5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde

C15H13BrO2S — CID 79222273

IUPAC5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H13BrO2S/c16-13-6-7-15(12(10-13)11-17)18-8-9-19-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2
InChIKeyFYMYWXBILSIZRQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.43
Rot. Bonds6

About 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde

5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde (PubChem CID 79222273) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
PubChem CID79222273
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCCSc1ccccc1
InChIInChI=1S/C15H13BrO2S/c16-13-6-7-15(12(10-13)11-17)18-8-9-19-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2
InChIKeyFYMYWXBILSIZRQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
6-(2-phenylsulfanylethoxy)-1,3-benzodioxole-5-carbaldehyde
CID 79227561
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
5-bromo-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 882526
5-bromo-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 2063319
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
5-bromo-2-[2-(4-chlorophenoxy)ethoxy]benzaldehyde
CID 20988193
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
CID 79222083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde (CID 79222273) is 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde is O=Cc1cc(Br)ccc1OCCSc1ccccc1.
What is the InChIKey of 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde?
The InChIKey is FYMYWXBILSIZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-13-6-7-15(12(10-13)11-17)18-8-9-19-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2.
What are the key properties of 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde?
5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde has a molecular weight of 337.24 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde is sourced from PubChem (CID 79222273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).