2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde

C16H15BrOS — CID 114061053

IUPAC2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1cc(C)cc(CSc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C16H15BrOS/c1-11-5-12(2)7-13(6-11)10-19-15-4-3-14(9-18)16(17)8-15/h3-9H,10H2,1-2H3
InChIKeyKHULXFVTWAZTST-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.17
Rot. Bonds4

About 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde

2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 114061053) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
PubChem CID114061053
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1cc(C)cc(CSc2ccc(C=O)c(Br)c2)c1
InChIInChI=1S/C16H15BrOS/c1-11-5-12(2)7-13(6-11)10-19-15-4-3-14(9-18)16(17)8-15/h3-9H,10H2,1-2H3
InChIKeyKHULXFVTWAZTST-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde (CID 114061053) is 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde is Cc1cc(C)cc(CSc2ccc(C=O)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is KHULXFVTWAZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c1-11-5-12(2)7-13(6-11)10-19-15-4-3-14(9-18)16(17)8-15/h3-9H,10H2,1-2H3.
What are the key properties of 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 335.27 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 114061053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).