2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde

C14H12ClNOS — CID 129078982

IUPAC2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde
SMILESNCc1cccc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C14H12ClNOS/c15-12-6-3-5-10(8-16)14(12)18-13-7-2-1-4-11(13)9-17/h1-7,9H,8,16H2
InChIKeyAEQYQHANNKGWRW-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.76
Rot. Bonds4

About 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde

2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde (PubChem CID 129078982) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde
PubChem CID129078982
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde
SMILESNCc1cccc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C14H12ClNOS/c15-12-6-3-5-10(8-16)14(12)18-13-7-2-1-4-11(13)9-17/h1-7,9H,8,16H2
InChIKeyAEQYQHANNKGWRW-UHFFFAOYSA-N
XLogP3.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde (CID 129078982) is 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde is NCc1cccc(Cl)c1Sc1ccccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde?
The InChIKey is AEQYQHANNKGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-12-6-3-5-10(8-16)14(12)18-13-7-2-1-4-11(13)9-17/h1-7,9H,8,16H2.
What are the key properties of 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde?
2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde has a molecular weight of 277.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-chlorophenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 129078982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).