2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol

C15H17N2S+ — CID 89323990

IUPAC2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
SMILESNc1ccccc1/C=C/c1cccc[n+]1CCS
InChIInChI=1S/C15H16N2S/c16-15-7-2-1-5-13(15)8-9-14-6-3-4-10-17(14)11-12-18/h1-10,16,18H,11-12H2/p+1
InChIKeyOYYKKDCADNXUCK-UHFFFAOYSA-O
MW257.38 g/mol
LogP2.66
Rot. Bonds4

About 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol

2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol (PubChem CID 89323990) has the molecular formula C15H17N2S+ and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
PubChem CID89323990
Molecular FormulaC15H17N2S+
Molecular Weight257.38 g/mol
Exact Mass257.11
IUPAC Name2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
SMILESNc1ccccc1/C=C/c1cccc[n+]1CCS
InChIInChI=1S/C15H16N2S/c16-15-7-2-1-5-13(15)8-9-14-6-3-4-10-17(14)11-12-18/h1-10,16,18H,11-12H2/p+1
InChIKeyOYYKKDCADNXUCK-UHFFFAOYSA-O
XLogP2.66
TPSA29.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol (CID 89323990) is 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol is Nc1ccccc1/C=C/c1cccc[n+]1CCS.
What is the InChIKey of 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol?
The InChIKey is OYYKKDCADNXUCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2S/c16-15-7-2-1-5-13(15)8-9-14-6-3-4-10-17(14)11-12-18/h1-10,16,18H,11-12H2/p+1.
What are the key properties of 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol?
2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol has a molecular weight of 257.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol is sourced from PubChem (CID 89323990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).