5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde

C13H8BrClOS — CID 87451563

IUPAC5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1cc(Br)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClOS/c14-10-1-6-13(9(7-10)8-16)17-12-4-2-11(15)3-5-12/h1-8H
InChIKeyYDKLIKQCWOLZLV-UHFFFAOYSA-N
MW327.63 g/mol
LogP5.07
Rot. Bonds3

About 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde

5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde (PubChem CID 87451563) has the molecular formula C13H8BrClOS and a molecular weight of 327.63 g/mol. Its IUPAC name is 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde
PubChem CID87451563
Molecular FormulaC13H8BrClOS
Molecular Weight327.63 g/mol
Exact Mass325.92
IUPAC Name5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1cc(Br)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8BrClOS/c14-10-1-6-13(9(7-10)8-16)17-12-4-2-11(15)3-5-12/h1-8H
InChIKeyYDKLIKQCWOLZLV-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.63
LogP ≤ 55.07
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

4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
CID 55239331
N-[4-(4-chloro-2-formylphenyl)sulfanylphenyl]acetamide
CID 114863624
4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde
CID 55238384
5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde
CID 114062010
5-chloro-2-(3-fluorophenyl)sulfanylbenzaldehyde
CID 114863766
N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657
5-bromo-2-[2-(4-chlorophenoxy)ethoxy]benzaldehyde
CID 20988193
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
5-chloro-2-(4-chlorophenyl)sulfanylphenol
CID 21430256
4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde?
The IUPAC name of 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde (CID 87451563) is 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde?
The canonical SMILES for 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde is O=Cc1cc(Br)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde?
The InChIKey is YDKLIKQCWOLZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClOS/c14-10-1-6-13(9(7-10)8-16)17-12-4-2-11(15)3-5-12/h1-8H.
What are the key properties of 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde?
5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde has a molecular weight of 327.63 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 87451563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).