2-(prop-2-enylamino)propane-1-sulfonic acid

C6H13NO3S — CID 89112970

IUPAC2-(prop-2-enylamino)propane-1-sulfonic acid
SMILESC=CCNC(C)CS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-4-7-6(2)5-11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10)
InChIKeyLVKXZEIGHDUZMM-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.04
Rot. Bonds5

About 2-(prop-2-enylamino)propane-1-sulfonic acid

2-(prop-2-enylamino)propane-1-sulfonic acid (PubChem CID 89112970) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(prop-2-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)propane-1-sulfonic acid
PubChem CID89112970
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-(prop-2-enylamino)propane-1-sulfonic acid
SMILESC=CCNC(C)CS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-4-7-6(2)5-11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10)
InChIKeyLVKXZEIGHDUZMM-UHFFFAOYSA-N
XLogP0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(prop-2-enylamino)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 2-(prop-2-enylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(prop-2-enylamino)propane-1-sulfonic acid (CID 89112970) is 2-(prop-2-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(prop-2-enylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(prop-2-enylamino)propane-1-sulfonic acid is C=CCNC(C)CS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enylamino)propane-1-sulfonic acid?
The InChIKey is LVKXZEIGHDUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-3-4-7-6(2)5-11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10).
What are the key properties of 2-(prop-2-enylamino)propane-1-sulfonic acid?
2-(prop-2-enylamino)propane-1-sulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 89112970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).