3-(methylamino)propane-1-sulfonic acid

C4H11NO3S — CID 20504852

IUPAC3-(methylamino)propane-1-sulfonic acid
SMILESCNCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
InChIKeyZLBZKWPINAVJOK-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.52
Rot. Bonds4

About 3-(methylamino)propane-1-sulfonic acid

3-(methylamino)propane-1-sulfonic acid (PubChem CID 20504852) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 3-(methylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(methylamino)propane-1-sulfonic acid
PubChem CID20504852
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name3-(methylamino)propane-1-sulfonic acid
SMILESCNCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
InChIKeyZLBZKWPINAVJOK-UHFFFAOYSA-N
XLogP-0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(methylamino)propane-1-sulfonic acid 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 3-(methylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(methylamino)propane-1-sulfonic acid (CID 20504852) is 3-(methylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(methylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(methylamino)propane-1-sulfonic acid is CNCCCS(=O)(=O)O.
What is the InChIKey of 3-(methylamino)propane-1-sulfonic acid?
The InChIKey is ZLBZKWPINAVJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8).
What are the key properties of 3-(methylamino)propane-1-sulfonic acid?
3-(methylamino)propane-1-sulfonic acid has a molecular weight of 153.20 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propane-1-sulfonic acid is sourced from PubChem (CID 20504852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).