2-[2-(methylamino)ethylamino]ethanesulfonic acid

C5H14N2O3S — CID 138393313

IUPAC2-[2-(methylamino)ethylamino]ethanesulfonic acid
SMILESCNCCNCCS(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-6-2-3-7-4-5-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyXSGKFUASJCVPME-UHFFFAOYSA-N
MW182.24 g/mol
LogP-1.32
Rot. Bonds6

About 2-[2-(methylamino)ethylamino]ethanesulfonic acid

2-[2-(methylamino)ethylamino]ethanesulfonic acid (PubChem CID 138393313) has the molecular formula C5H14N2O3S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-[2-(methylamino)ethylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(methylamino)ethylamino]ethanesulfonic acid
PubChem CID138393313
Molecular FormulaC5H14N2O3S
Molecular Weight182.24 g/mol
Exact Mass182.07
IUPAC Name2-[2-(methylamino)ethylamino]ethanesulfonic acid
SMILESCNCCNCCS(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-6-2-3-7-4-5-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyXSGKFUASJCVPME-UHFFFAOYSA-N
XLogP-1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethylamino]ethanesulfonic acid?
The IUPAC name of 2-[2-(methylamino)ethylamino]ethanesulfonic acid (CID 138393313) is 2-[2-(methylamino)ethylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(methylamino)ethylamino]ethanesulfonic acid?
The canonical SMILES for 2-[2-(methylamino)ethylamino]ethanesulfonic acid is CNCCNCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(methylamino)ethylamino]ethanesulfonic acid?
The InChIKey is XSGKFUASJCVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c1-6-2-3-7-4-5-11(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 2-[2-(methylamino)ethylamino]ethanesulfonic acid?
2-[2-(methylamino)ethylamino]ethanesulfonic acid has a molecular weight of 182.24 g/mol, XLogP of -1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethylamino]ethanesulfonic acid is sourced from PubChem (CID 138393313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).