2-[methyl(prop-1-enyl)amino]ethanesulfonic acid

C6H13NO3S — CID 174456031

IUPAC2-[methyl(prop-1-enyl)amino]ethanesulfonic acid
SMILESCC=CN(C)CCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-4-7(2)5-6-11(8,9)10/h3-4H,5-6H2,1-2H3,(H,8,9,10)
InChIKeyHCEAEFJIYHBXFE-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.34
Rot. Bonds4

About 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid

2-[methyl(prop-1-enyl)amino]ethanesulfonic acid (PubChem CID 174456031) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl(prop-1-enyl)amino]ethanesulfonic acid
PubChem CID174456031
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-[methyl(prop-1-enyl)amino]ethanesulfonic acid
SMILESCC=CN(C)CCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-4-7(2)5-6-11(8,9)10/h3-4H,5-6H2,1-2H3,(H,8,9,10)
InChIKeyHCEAEFJIYHBXFE-UHFFFAOYSA-N
XLogP0.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.34
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-[methyl(prop-1-enyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid (CID 174456031) is 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid is CC=CN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid?
The InChIKey is HCEAEFJIYHBXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-3-4-7(2)5-6-11(8,9)10/h3-4H,5-6H2,1-2H3,(H,8,9,10).
What are the key properties of 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid?
2-[methyl(prop-1-enyl)amino]ethanesulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(prop-1-enyl)amino]ethanesulfonic acid is sourced from PubChem (CID 174456031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).