2-[butan-2-yl(methyl)amino]ethanesulfonic acid

C7H17NO3S — CID 170225415

IUPAC2-[butan-2-yl(methyl)amino]ethanesulfonic acid
SMILESCCC(C)N(C)CCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-7(2)8(3)5-6-12(9,10)11/h7H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyFMZPHWWONZTFMS-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.60
Rot. Bonds5

About 2-[butan-2-yl(methyl)amino]ethanesulfonic acid

2-[butan-2-yl(methyl)amino]ethanesulfonic acid (PubChem CID 170225415) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]ethanesulfonic acid
PubChem CID170225415
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name2-[butan-2-yl(methyl)amino]ethanesulfonic acid
SMILESCCC(C)N(C)CCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-7(2)8(3)5-6-12(9,10)11/h7H,4-6H2,1-3H3,(H,9,10,11)
InChIKeyFMZPHWWONZTFMS-UHFFFAOYSA-N
XLogP0.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
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-[butan-2-yl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[butan-2-yl(methyl)amino]ethanesulfonic acid (CID 170225415) is 2-[butan-2-yl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]ethanesulfonic acid is CCC(C)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]ethanesulfonic acid?
The InChIKey is FMZPHWWONZTFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-4-7(2)8(3)5-6-12(9,10)11/h7H,4-6H2,1-3H3,(H,9,10,11).
What are the key properties of 2-[butan-2-yl(methyl)amino]ethanesulfonic acid?
2-[butan-2-yl(methyl)amino]ethanesulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 170225415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).