3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde

C15H13BrO2S — CID 79222127

IUPAC3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
SMILESO=Cc1ccc(OCCSc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO2S/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyGCUHPCRDESANAA-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.43
Rot. Bonds6

About 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde

3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde (PubChem CID 79222127) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
PubChem CID79222127
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
SMILESO=Cc1ccc(OCCSc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO2S/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyGCUHPCRDESANAA-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'}

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Related Compounds

5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222273
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
CID 79222083
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996
4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926
3-bromo-4-(2-chloroprop-2-enoxy)benzaldehyde
CID 60644525
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde (CID 79222127) is 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde is O=Cc1ccc(OCCSc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde?
The InChIKey is GCUHPCRDESANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2.
What are the key properties of 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde?
3-bromo-4-(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 3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde is sourced from PubChem (CID 79222127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).