2-aminoethyl 1-aminoethanesulfonate

C4H12N2O3S — CID 23372021

IUPAC2-aminoethyl 1-aminoethanesulfonate
SMILESCC(N)S(=O)(=O)OCCN
InChIInChI=1S/C4H12N2O3S/c1-4(6)10(7,8)9-3-2-5/h4H,2-3,5-6H2,1H3
InChIKeyUYXGAJGMKXDOTR-UHFFFAOYSA-N
MW168.22 g/mol
LogP-1.40
Rot. Bonds4

About 2-aminoethyl 1-aminoethanesulfonate

2-aminoethyl 1-aminoethanesulfonate (PubChem CID 23372021) has the molecular formula C4H12N2O3S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-aminoethyl 1-aminoethanesulfonate.

Molecular Properties

Compound Name2-aminoethyl 1-aminoethanesulfonate
PubChem CID23372021
Molecular FormulaC4H12N2O3S
Molecular Weight168.22 g/mol
Exact Mass168.06
IUPAC Name2-aminoethyl 1-aminoethanesulfonate
SMILESCC(N)S(=O)(=O)OCCN
InChIInChI=1S/C4H12N2O3S/c1-4(6)10(7,8)9-3-2-5/h4H,2-3,5-6H2,1H3
InChIKeyUYXGAJGMKXDOTR-UHFFFAOYSA-N
XLogP-1.40
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-aminoethyl 1-aminoethanesulfonate 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-aminoethyl 1-aminoethanesulfonate?
The IUPAC name of 2-aminoethyl 1-aminoethanesulfonate (CID 23372021) is 2-aminoethyl 1-aminoethanesulfonate.
What is the SMILES notation for 2-aminoethyl 1-aminoethanesulfonate?
The canonical SMILES for 2-aminoethyl 1-aminoethanesulfonate is CC(N)S(=O)(=O)OCCN.
What is the InChIKey of 2-aminoethyl 1-aminoethanesulfonate?
The InChIKey is UYXGAJGMKXDOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O3S/c1-4(6)10(7,8)9-3-2-5/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-aminoethyl 1-aminoethanesulfonate?
2-aminoethyl 1-aminoethanesulfonate has a molecular weight of 168.22 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 1-aminoethanesulfonate is sourced from PubChem (CID 23372021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).