trimethyl(methylsulfonylsulfanylmethyl)azanium bromide

C5H14BrNO2S2 — CID 46783192

IUPACtrimethyl(methylsulfonylsulfanylmethyl)azanium bromide
SMILESC[N+](C)(C)CSS(C)(=O)=O.[Br-]
InChIInChI=1S/C5H14NO2S2.BrH/c1-6(2,3)5-9-10(4,7)8;/h5H2,1-4H3;1H/q+1;/p-1
InChIKeyMURAHQFAYNERDC-UHFFFAOYSA-M
MW264.21 g/mol
LogP-2.65
Rot. Bonds3

About trimethyl(methylsulfonylsulfanylmethyl)azanium bromide

trimethyl(methylsulfonylsulfanylmethyl)azanium bromide (PubChem CID 46783192) has the molecular formula C5H14BrNO2S2 and a molecular weight of 264.21 g/mol. Its IUPAC name is trimethyl(methylsulfonylsulfanylmethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(methylsulfonylsulfanylmethyl)azanium bromide
PubChem CID46783192
Molecular FormulaC5H14BrNO2S2
Molecular Weight264.21 g/mol
Exact Mass262.96
IUPAC Nametrimethyl(methylsulfonylsulfanylmethyl)azanium bromide
SMILESC[N+](C)(C)CSS(C)(=O)=O.[Br-]
InChIInChI=1S/C5H14NO2S2.BrH/c1-6(2,3)5-9-10(4,7)8;/h5H2,1-4H3;1H/q+1;/p-1
InChIKeyMURAHQFAYNERDC-UHFFFAOYSA-M
XLogP-2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(methylsulfonylsulfanylmethyl)azanium bromide?
The IUPAC name of trimethyl(methylsulfonylsulfanylmethyl)azanium bromide (CID 46783192) is trimethyl(methylsulfonylsulfanylmethyl)azanium bromide.
What is the SMILES notation for trimethyl(methylsulfonylsulfanylmethyl)azanium bromide?
The canonical SMILES for trimethyl(methylsulfonylsulfanylmethyl)azanium bromide is C[N+](C)(C)CSS(C)(=O)=O.[Br-].
What is the InChIKey of trimethyl(methylsulfonylsulfanylmethyl)azanium bromide?
The InChIKey is MURAHQFAYNERDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO2S2.BrH/c1-6(2,3)5-9-10(4,7)8;/h5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(methylsulfonylsulfanylmethyl)azanium bromide?
trimethyl(methylsulfonylsulfanylmethyl)azanium bromide has a molecular weight of 264.21 g/mol, XLogP of -2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(methylsulfonylsulfanylmethyl)azanium bromide is sourced from PubChem (CID 46783192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).