4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride

C9H16Cl2N2S2 — CID 88671235

IUPAC4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCSSc1ccccn1
InChIInChI=1S/C9H14N2S2.2ClH/c10-6-2-4-8-12-13-9-5-1-3-7-11-9;;/h1,3,5,7H,2,4,6,8,10H2;2*1H
InChIKeyVRKPWZBYZZLTFX-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.40
Rot. Bonds6

About 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride

4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride (PubChem CID 88671235) has the molecular formula C9H16Cl2N2S2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride.

Molecular Properties

Compound Name4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
PubChem CID88671235
Molecular FormulaC9H16Cl2N2S2
Molecular Weight287.28 g/mol
Exact Mass286.01
IUPAC Name4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCSSc1ccccn1
InChIInChI=1S/C9H14N2S2.2ClH/c10-6-2-4-8-12-13-9-5-1-3-7-11-9;;/h1,3,5,7H,2,4,6,8,10H2;2*1H
InChIKeyVRKPWZBYZZLTFX-UHFFFAOYSA-N
XLogP3.40
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-pyridin-2-ylsulfanylhexan-1-amine
CID 15227692
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
CID 161313106
2-(but-3-enyldisulfanyl)pyridine
CID 89193061
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethanol;iodide
CID 161040168
bis[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;6-(pyridin-2-yldisulfanyl)hexan-1-ol;6-sulfanylhexan-1-ol
CID 158051557
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
4-[(pyridin-2-yldisulfanyl)methyl]aniline
CID 88860086
2-[4-[2-(3-ethoxybutoxy)ethoxy]butyldisulfanyl]pyridine
CID 159615033

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride?
The IUPAC name of 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride (CID 88671235) is 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride.
What is the SMILES notation for 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride?
The canonical SMILES for 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride is Cl.Cl.NCCCCSSc1ccccn1.
What is the InChIKey of 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride?
The InChIKey is VRKPWZBYZZLTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2.2ClH/c10-6-2-4-8-12-13-9-5-1-3-7-11-9;;/h1,3,5,7H,2,4,6,8,10H2;2*1H.
What are the key properties of 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride?
4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride has a molecular weight of 287.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride is sourced from PubChem (CID 88671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).