triethyl(2-methylsulfonylsulfanylethyl)azanium bromide

C9H22BrNO2S2 — CID 71752722

IUPACtriethyl(2-methylsulfonylsulfanylethyl)azanium bromide
SMILESCC[N+](CC)(CC)CCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C9H22NO2S2.BrH/c1-5-10(6-2,7-3)8-9-13-14(4,11)12;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyAHXYKRGAOHLVBF-UHFFFAOYSA-M
MW320.32 g/mol
LogP-1.44
Rot. Bonds7

About triethyl(2-methylsulfonylsulfanylethyl)azanium bromide

triethyl(2-methylsulfonylsulfanylethyl)azanium bromide (PubChem CID 71752722) has the molecular formula C9H22BrNO2S2 and a molecular weight of 320.32 g/mol. Its IUPAC name is triethyl(2-methylsulfonylsulfanylethyl)azanium bromide.

Molecular Properties

Compound Nametriethyl(2-methylsulfonylsulfanylethyl)azanium bromide
PubChem CID71752722
Molecular FormulaC9H22BrNO2S2
Molecular Weight320.32 g/mol
Exact Mass319.03
IUPAC Nametriethyl(2-methylsulfonylsulfanylethyl)azanium bromide
SMILESCC[N+](CC)(CC)CCSS(C)(=O)=O.[Br-]
InChIInChI=1S/C9H22NO2S2.BrH/c1-5-10(6-2,7-3)8-9-13-14(4,11)12;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyAHXYKRGAOHLVBF-UHFFFAOYSA-M
XLogP-1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl(2-methylsulfonylsulfanylethyl)azanium bromide?
The IUPAC name of triethyl(2-methylsulfonylsulfanylethyl)azanium bromide (CID 71752722) is triethyl(2-methylsulfonylsulfanylethyl)azanium bromide.
What is the SMILES notation for triethyl(2-methylsulfonylsulfanylethyl)azanium bromide?
The canonical SMILES for triethyl(2-methylsulfonylsulfanylethyl)azanium bromide is CC[N+](CC)(CC)CCSS(C)(=O)=O.[Br-].
What is the InChIKey of triethyl(2-methylsulfonylsulfanylethyl)azanium bromide?
The InChIKey is AHXYKRGAOHLVBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22NO2S2.BrH/c1-5-10(6-2,7-3)8-9-13-14(4,11)12;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl(2-methylsulfonylsulfanylethyl)azanium bromide?
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide has a molecular weight of 320.32 g/mol, XLogP of -1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(2-methylsulfonylsulfanylethyl)azanium bromide is sourced from PubChem (CID 71752722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).