5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde

C15H13BrOS — CID 114062010

IUPAC5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(Br)cc2C=O)c(C)c1
InChIInChI=1S/C15H13BrOS/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h3-9H,1-2H3
InChIKeyQNASYUHQIRWQGT-UHFFFAOYSA-N
MW321.24 g/mol
LogP5.03
Rot. Bonds3

About 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde

5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde (PubChem CID 114062010) has the molecular formula C15H13BrOS and a molecular weight of 321.24 g/mol. Its IUPAC name is 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde
PubChem CID114062010
Molecular FormulaC15H13BrOS
Molecular Weight321.24 g/mol
Exact Mass319.99
IUPAC Name5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(Br)cc2C=O)c(C)c1
InChIInChI=1S/C15H13BrOS/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h3-9H,1-2H3
InChIKeyQNASYUHQIRWQGT-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.24
LogP ≤ 55.03
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

5-bromo-2-(4-chlorophenyl)sulfanylbenzaldehyde
CID 87451563
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
4-bromo-2-(2,4-dimethylphenoxy)benzaldehyde
CID 43364692
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
4-bromo-2-(2,5-dimethylphenoxy)benzaldehyde
CID 43364705
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 57385178
1-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-2,4-dimethylbenzene
CID 68681740
2,5-dimethylbenzaldehyde;ethane
CID 142106726
[4-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanol
CID 63813831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde (CID 114062010) is 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde is Cc1ccc(Sc2ccc(Br)cc2C=O)c(C)c1.
What is the InChIKey of 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde?
The InChIKey is QNASYUHQIRWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrOS/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h3-9H,1-2H3.
What are the key properties of 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde?
5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde has a molecular weight of 321.24 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4-dimethylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 114062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).