2-(methylamino)ethanesulfonate

C3H8NO3S- — CID 22500965

IUPAC2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)/p-1
InChIKeySUZRRICLUFMAQD-UHFFFAOYSA-M
MW138.17 g/mol
LogP-1.25
Rot. Bonds3

About 2-(methylamino)ethanesulfonate

2-(methylamino)ethanesulfonate (PubChem CID 22500965) has the molecular formula C3H8NO3S- and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-(methylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(methylamino)ethanesulfonate
PubChem CID22500965
Molecular FormulaC3H8NO3S-
Molecular Weight138.17 g/mol
Exact Mass138.02
IUPAC Name2-(methylamino)ethanesulfonate
SMILESCNCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)/p-1
InChIKeySUZRRICLUFMAQD-UHFFFAOYSA-M
XLogP-1.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(methylamino)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethanesulfonate?
The IUPAC name of 2-(methylamino)ethanesulfonate (CID 22500965) is 2-(methylamino)ethanesulfonate.
What is the SMILES notation for 2-(methylamino)ethanesulfonate?
The canonical SMILES for 2-(methylamino)ethanesulfonate is CNCCS(=O)(=O)[O-].
What is the InChIKey of 2-(methylamino)ethanesulfonate?
The InChIKey is SUZRRICLUFMAQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)/p-1.
What are the key properties of 2-(methylamino)ethanesulfonate?
2-(methylamino)ethanesulfonate has a molecular weight of 138.17 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethanesulfonate is sourced from PubChem (CID 22500965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).