methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride

C21H35Cl2N5OS5 — CID 158342134

IUPACmethane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride
SMILESC.CO.[Cl-].[Cl-].[NH3+]CCS.[NH3+]CCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C7H10N2S2.C2H7NS.CH4O.CH4.2ClH/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;8-4-6-10-11-7-3-1-2-5-9-7;3-1-2-4;1-2;;;/h1-8H;1-3,5H,4,6,8H2;4H,1-3H2;2H,1H3;1H4;2*1H
InChIKeyXWWYGBRSPDSVGL-UHFFFAOYSA-N
MW604.79 g/mol
LogP-2.25
Rot. Bonds8

About methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride

methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride (PubChem CID 158342134) has the molecular formula C21H35Cl2N5OS5 and a molecular weight of 604.79 g/mol. Its IUPAC name is methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride.

Molecular Properties

Compound Namemethane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride
PubChem CID158342134
Molecular FormulaC21H35Cl2N5OS5
Molecular Weight604.79 g/mol
Exact Mass603.08
IUPAC Namemethane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride
SMILESC.CO.[Cl-].[Cl-].[NH3+]CCS.[NH3+]CCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C7H10N2S2.C2H7NS.CH4O.CH4.2ClH/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;8-4-6-10-11-7-3-1-2-5-9-7;3-1-2-4;1-2;;;/h1-8H;1-3,5H,4,6,8H2;4H,1-3H2;2H,1H3;1H4;2*1H
InChIKeyXWWYGBRSPDSVGL-UHFFFAOYSA-N
XLogP-2.25
TPSA114.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride with MolForge

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Launch Full Analysis

Related Compounds

2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethanol;iodide
CID 161040168
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
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
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
4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
CID 88671235
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684

Frequently Asked Questions

What is the IUPAC name of methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride?
The IUPAC name of methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride (CID 158342134) is methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride.
What is the SMILES notation for methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride?
The canonical SMILES for methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride is C.CO.[Cl-].[Cl-].[NH3+]CCS.[NH3+]CCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1.
What is the InChIKey of methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride?
The InChIKey is XWWYGBRSPDSVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2.C7H10N2S2.C2H7NS.CH4O.CH4.2ClH/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;8-4-6-10-11-7-3-1-2-5-9-7;3-1-2-4;1-2;;;/h1-8H;1-3,5H,4,6,8H2;4H,1-3H2;2H,1H3;1H4;2*1H.
What are the key properties of methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride?
methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride has a molecular weight of 604.79 g/mol, XLogP of -2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride is sourced from PubChem (CID 158342134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).