3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde

C15H14BrNO2S — CID 86623231

IUPAC3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde
SMILESCSc1cc(Br)c(OCCc2cccnc2)c(C=O)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-13-7-12(10-18)15(14(16)8-13)19-6-4-11-3-2-5-17-9-11/h2-3,5,7-10H,4,6H2,1H3
InChIKeyCJSZTJATKBRELA-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.00
Rot. Bonds6

About 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde

3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde (PubChem CID 86623231) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde
PubChem CID86623231
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde
SMILESCSc1cc(Br)c(OCCc2cccnc2)c(C=O)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-13-7-12(10-18)15(14(16)8-13)19-6-4-11-3-2-5-17-9-11/h2-3,5,7-10H,4,6H2,1H3
InChIKeyCJSZTJATKBRELA-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-pyridin-3-ylethoxy)benzaldehyde
CID 63262865
3-fluoro-4-(2-pyridin-3-ylethoxy)benzaldehyde
CID 107689567
2-[5-bromo-3-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 115962668
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
[3,5-dimethoxy-4-(2-pyridin-3-ylethoxy)phenyl]methanamine
CID 63265023
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
3-fluoro-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 112611761
2-(3-bromophenyl)sulfanyl-3-(2-pyridin-3-ylethoxy)pyridine
CID 15895870
2-chloro-3-(2-pyridin-3-ylethoxy)pyridine
CID 65102137
2,3-dimethyl-4-(2-pyridin-3-ylethoxy)benzenesulfonamide
CID 82913485
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
5-methyl-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 63324438

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde (CID 86623231) is 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde is CSc1cc(Br)c(OCCc2cccnc2)c(C=O)c1.
What is the InChIKey of 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde?
The InChIKey is CJSZTJATKBRELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-20-13-7-12(10-18)15(14(16)8-13)19-6-4-11-3-2-5-17-9-11/h2-3,5,7-10H,4,6H2,1H3.
What are the key properties of 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde?
3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde has a molecular weight of 352.25 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylsulfanyl-2-(2-pyridin-3-ylethoxy)benzaldehyde is sourced from PubChem (CID 86623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).