2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride

C8H20ClNO2S2 — CID 134928764

IUPAC2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride
SMILESCCCC(C)(C)S(=O)(=O)SCC[NH3+].[Cl-]
InChIInChI=1S/C8H19NO2S2.ClH/c1-4-5-8(2,3)13(10,11)12-7-6-9;/h4-7,9H2,1-3H3;1H
InChIKeyLKOOPLWETMUPBB-UHFFFAOYSA-N
MW261.84 g/mol
LogP-2.13
Rot. Bonds6

About 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride

2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride (PubChem CID 134928764) has the molecular formula C8H20ClNO2S2 and a molecular weight of 261.84 g/mol. Its IUPAC name is 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride.

Molecular Properties

Compound Name2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride
PubChem CID134928764
Molecular FormulaC8H20ClNO2S2
Molecular Weight261.84 g/mol
Exact Mass261.06
IUPAC Name2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride
SMILESCCCC(C)(C)S(=O)(=O)SCC[NH3+].[Cl-]
InChIInChI=1S/C8H19NO2S2.ClH/c1-4-5-8(2,3)13(10,11)12-7-6-9;/h4-7,9H2,1-3H3;1H
InChIKeyLKOOPLWETMUPBB-UHFFFAOYSA-N
XLogP-2.13
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.84
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride?
The IUPAC name of 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride (CID 134928764) is 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride.
What is the SMILES notation for 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride?
The canonical SMILES for 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride is CCCC(C)(C)S(=O)(=O)SCC[NH3+].[Cl-].
What is the InChIKey of 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride?
The InChIKey is LKOOPLWETMUPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S2.ClH/c1-4-5-8(2,3)13(10,11)12-7-6-9;/h4-7,9H2,1-3H3;1H.
What are the key properties of 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride?
2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride has a molecular weight of 261.84 g/mol, XLogP of -2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-ylsulfonylsulfanyl)ethylazanium chloride is sourced from PubChem (CID 134928764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).