sulfanium 2-(trimethylazaniumyl)acetate

C5H14NO2S+ — CID 22046245

IUPACsulfanium 2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].[SH3+]
InChIInChI=1S/C5H11NO2.H2S/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2/p+1
InChIKeyBIGWGQMCMLWLGO-UHFFFAOYSA-O
MW152.24 g/mol
LogP-2.36
Rot. Bonds2

About sulfanium 2-(trimethylazaniumyl)acetate

sulfanium 2-(trimethylazaniumyl)acetate (PubChem CID 22046245) has the molecular formula C5H14NO2S+ and a molecular weight of 152.24 g/mol. Its IUPAC name is sulfanium 2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namesulfanium 2-(trimethylazaniumyl)acetate
PubChem CID22046245
Molecular FormulaC5H14NO2S+
Molecular Weight152.24 g/mol
Exact Mass152.07
IUPAC Namesulfanium 2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].[SH3+]
InChIInChI=1S/C5H11NO2.H2S/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2/p+1
InChIKeyBIGWGQMCMLWLGO-UHFFFAOYSA-O
XLogP-2.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfanium 2-(trimethylazaniumyl)acetate?
The IUPAC name of sulfanium 2-(trimethylazaniumyl)acetate (CID 22046245) is sulfanium 2-(trimethylazaniumyl)acetate.
What is the SMILES notation for sulfanium 2-(trimethylazaniumyl)acetate?
The canonical SMILES for sulfanium 2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].[SH3+].
What is the InChIKey of sulfanium 2-(trimethylazaniumyl)acetate?
The InChIKey is BIGWGQMCMLWLGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2.H2S/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2/p+1.
What are the key properties of sulfanium 2-(trimethylazaniumyl)acetate?
sulfanium 2-(trimethylazaniumyl)acetate has a molecular weight of 152.24 g/mol, XLogP of -2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanium 2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 22046245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).