3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde

C15H15NOS — CID 142303725

IUPAC3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde
SMILESO=Cc1cccc(CNCc2ccccc2S)c1
InChIInChI=1S/C15H15NOS/c17-11-13-5-3-4-12(8-13)9-16-10-14-6-1-2-7-15(14)18/h1-8,11,16,18H,9-10H2
InChIKeySAQBYMHOGWYMNZ-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.08
Rot. Bonds5

About 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde

3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde (PubChem CID 142303725) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde
PubChem CID142303725
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde
SMILESO=Cc1cccc(CNCc2ccccc2S)c1
InChIInChI=1S/C15H15NOS/c17-11-13-5-3-4-12(8-13)9-16-10-14-6-1-2-7-15(14)18/h1-8,11,16,18H,9-10H2
InChIKeySAQBYMHOGWYMNZ-UHFFFAOYSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-(2-oxoethyl)benzaldehyde
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3-[(benzylamino)methyl]benzenethiol
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CID 139985120
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2-(3-formylphenyl)ethanethioamide
CID 88975492

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde?
The IUPAC name of 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde (CID 142303725) is 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde.
What is the SMILES notation for 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde?
The canonical SMILES for 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde is O=Cc1cccc(CNCc2ccccc2S)c1.
What is the InChIKey of 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde?
The InChIKey is SAQBYMHOGWYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c17-11-13-5-3-4-12(8-13)9-16-10-14-6-1-2-7-15(14)18/h1-8,11,16,18H,9-10H2.
What are the key properties of 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde?
3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde has a molecular weight of 257.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde is sourced from PubChem (CID 142303725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).