4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde

C14H13NO2S — CID 673663

IUPAC4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ccccn1
InChIInChI=1S/C14H13NO2S/c1-17-13-6-5-11(9-16)8-12(13)10-18-14-4-2-3-7-15-14/h2-9H,10H2,1H3
InChIKeyZNIMAFXWOSZUPB-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.19
Rot. Bonds5

About 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde

4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde (PubChem CID 673663) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde
PubChem CID673663
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ccccn1
InChIInChI=1S/C14H13NO2S/c1-17-13-6-5-11(9-16)8-12(13)10-18-14-4-2-3-7-15-14/h2-9H,10H2,1H3
InChIKeyZNIMAFXWOSZUPB-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde?
The IUPAC name of 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde (CID 673663) is 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde is COc1ccc(C=O)cc1CSc1ccccn1.
What is the InChIKey of 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde?
The InChIKey is ZNIMAFXWOSZUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-13-6-5-11(9-16)8-12(13)10-18-14-4-2-3-7-15-14/h2-9H,10H2,1H3.
What are the key properties of 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde?
4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde has a molecular weight of 259.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde is sourced from PubChem (CID 673663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).