azane;2-(methylamino)ethanesulfonic acid

C3H12N2O3S — CID 18364661

IUPACazane;2-(methylamino)ethanesulfonic acid
SMILESCNCCS(=O)(=O)O.N
InChIInChI=1S/C3H9NO3S.H3N/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H3
InChIKeyRFFPKXOXDLSOJI-UHFFFAOYSA-N
MW156.21 g/mol
LogP-0.74
Rot. Bonds3

About azane;2-(methylamino)ethanesulfonic acid

azane;2-(methylamino)ethanesulfonic acid (PubChem CID 18364661) has the molecular formula C3H12N2O3S and a molecular weight of 156.21 g/mol. Its IUPAC name is azane;2-(methylamino)ethanesulfonic acid.

Molecular Properties

Compound Nameazane;2-(methylamino)ethanesulfonic acid
PubChem CID18364661
Molecular FormulaC3H12N2O3S
Molecular Weight156.21 g/mol
Exact Mass156.06
IUPAC Nameazane;2-(methylamino)ethanesulfonic acid
SMILESCNCCS(=O)(=O)O.N
InChIInChI=1S/C3H9NO3S.H3N/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H3
InChIKeyRFFPKXOXDLSOJI-UHFFFAOYSA-N
XLogP-0.74
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 azane;2-(methylamino)ethanesulfonic acid?
The IUPAC name of azane;2-(methylamino)ethanesulfonic acid (CID 18364661) is azane;2-(methylamino)ethanesulfonic acid.
What is the SMILES notation for azane;2-(methylamino)ethanesulfonic acid?
The canonical SMILES for azane;2-(methylamino)ethanesulfonic acid is CNCCS(=O)(=O)O.N.
What is the InChIKey of azane;2-(methylamino)ethanesulfonic acid?
The InChIKey is RFFPKXOXDLSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S.H3N/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);1H3.
What are the key properties of azane;2-(methylamino)ethanesulfonic acid?
azane;2-(methylamino)ethanesulfonic acid has a molecular weight of 156.21 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(methylamino)ethanesulfonic acid is sourced from PubChem (CID 18364661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).