4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde

C13H8BrClOS — CID 55238384

IUPAC4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H8BrClOS/c14-10-5-4-9(8-16)13(6-10)17-12-3-1-2-11(15)7-12/h1-8H
InChIKeyCCSJFUPNAFVMRU-UHFFFAOYSA-N
MW327.63 g/mol
LogP5.07
Rot. Bonds3

About 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde

4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde (PubChem CID 55238384) has the molecular formula C13H8BrClOS and a molecular weight of 327.63 g/mol. Its IUPAC name is 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde
PubChem CID55238384
Molecular FormulaC13H8BrClOS
Molecular Weight327.63 g/mol
Exact Mass325.92
IUPAC Name4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1Sc1cccc(Cl)c1
InChIInChI=1S/C13H8BrClOS/c14-10-5-4-9(8-16)13(6-10)17-12-3-1-2-11(15)7-12/h1-8H
InChIKeyCCSJFUPNAFVMRU-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-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
CID 114863720
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
CID 55239331
[4-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanamine
CID 63807558
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde
CID 87451563
5-chloro-2-(3-fluorophenyl)sulfanylbenzaldehyde
CID 114863766
1-(3-bromophenyl)sulfanyl-3,5-dichlorobenzene
CID 163695952
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
2-(3-chlorophenyl)sulfanylbenzenethiol
CID 57165343
4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
CID 63801877
5-bromo-2-(3-chlorophenyl)sulfanylpyrimidine
CID 63868684
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde?
The IUPAC name of 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde (CID 55238384) is 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde is O=Cc1ccc(Br)cc1Sc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde?
The InChIKey is CCSJFUPNAFVMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClOS/c14-10-5-4-9(8-16)13(6-10)17-12-3-1-2-11(15)7-12/h1-8H.
What are the key properties of 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde?
4-bromo-2-(3-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 4-bromo-2-(3-chlorophenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 55238384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).