2-(tert-butylamino)ethanesulfonic acid

C6H15NO3S — CID 11263868

IUPAC2-(tert-butylamino)ethanesulfonic acid
SMILESCC(C)(C)NCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyPGYSZIVTMWVKPT-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.26
Rot. Bonds3

About 2-(tert-butylamino)ethanesulfonic acid

2-(tert-butylamino)ethanesulfonic acid (PubChem CID 11263868) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(tert-butylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(tert-butylamino)ethanesulfonic acid
PubChem CID11263868
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(tert-butylamino)ethanesulfonic acid
SMILESCC(C)(C)NCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyPGYSZIVTMWVKPT-UHFFFAOYSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethanesulfonic acid?
The IUPAC name of 2-(tert-butylamino)ethanesulfonic acid (CID 11263868) is 2-(tert-butylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(tert-butylamino)ethanesulfonic acid?
The canonical SMILES for 2-(tert-butylamino)ethanesulfonic acid is CC(C)(C)NCCS(=O)(=O)O.
What is the InChIKey of 2-(tert-butylamino)ethanesulfonic acid?
The InChIKey is PGYSZIVTMWVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 2-(tert-butylamino)ethanesulfonic acid?
2-(tert-butylamino)ethanesulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethanesulfonic acid is sourced from PubChem (CID 11263868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).