2-(tert-butyldisulfanyl)ethylazanium chloride

C6H16ClNS2 — CID 134882504

IUPAC2-(tert-butyldisulfanyl)ethylazanium chloride
SMILESCC(C)(C)SSCC[NH3+].[Cl-]
InChIInChI=1S/C6H15NS2.ClH/c1-6(2,3)9-8-5-4-7;/h4-5,7H2,1-3H3;1H
InChIKeyBKRREUFABWFQRH-UHFFFAOYSA-N
MW201.79 g/mol
LogP-1.59
Rot. Bonds3

About 2-(tert-butyldisulfanyl)ethylazanium chloride

2-(tert-butyldisulfanyl)ethylazanium chloride (PubChem CID 134882504) has the molecular formula C6H16ClNS2 and a molecular weight of 201.79 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)ethylazanium chloride.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)ethylazanium chloride
PubChem CID134882504
Molecular FormulaC6H16ClNS2
Molecular Weight201.79 g/mol
Exact Mass201.04
IUPAC Name2-(tert-butyldisulfanyl)ethylazanium chloride
SMILESCC(C)(C)SSCC[NH3+].[Cl-]
InChIInChI=1S/C6H15NS2.ClH/c1-6(2,3)9-8-5-4-7;/h4-5,7H2,1-3H3;1H
InChIKeyBKRREUFABWFQRH-UHFFFAOYSA-N
XLogP-1.59
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.79
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)ethylazanium chloride?
The IUPAC name of 2-(tert-butyldisulfanyl)ethylazanium chloride (CID 134882504) is 2-(tert-butyldisulfanyl)ethylazanium chloride.
What is the SMILES notation for 2-(tert-butyldisulfanyl)ethylazanium chloride?
The canonical SMILES for 2-(tert-butyldisulfanyl)ethylazanium chloride is CC(C)(C)SSCC[NH3+].[Cl-].
What is the InChIKey of 2-(tert-butyldisulfanyl)ethylazanium chloride?
The InChIKey is BKRREUFABWFQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS2.ClH/c1-6(2,3)9-8-5-4-7;/h4-5,7H2,1-3H3;1H.
What are the key properties of 2-(tert-butyldisulfanyl)ethylazanium chloride?
2-(tert-butyldisulfanyl)ethylazanium chloride has a molecular weight of 201.79 g/mol, XLogP of -1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)ethylazanium chloride is sourced from PubChem (CID 134882504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).