3-(propan-2-ylamino)propane-1-sulfonic acid

C6H15NO3S — CID 11194685

IUPAC3-(propan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)NCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)7-4-3-5-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyZBSWKBYXONRLTM-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.26
Rot. Bonds5

About 3-(propan-2-ylamino)propane-1-sulfonic acid

3-(propan-2-ylamino)propane-1-sulfonic acid (PubChem CID 11194685) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(propan-2-ylamino)propane-1-sulfonic acid
PubChem CID11194685
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name3-(propan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)NCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)7-4-3-5-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyZBSWKBYXONRLTM-UHFFFAOYSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.26
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-(propan-2-ylamino)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-(propan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(propan-2-ylamino)propane-1-sulfonic acid (CID 11194685) is 3-(propan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(propan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(propan-2-ylamino)propane-1-sulfonic acid is CC(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(propan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is ZBSWKBYXONRLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)7-4-3-5-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 3-(propan-2-ylamino)propane-1-sulfonic acid?
3-(propan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11194685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).