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

C6H13NO3S — CID 87201625

IUPAC1-(prop-2-enylamino)propane-1-sulfonic acid
SMILESC=CCNC(CC)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-5-7-6(4-2)11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10)
InChIKeyPGIWYPJPFZGHCE-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.39
Rot. Bonds5

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

1-(prop-2-enylamino)propane-1-sulfonic acid (PubChem CID 87201625) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(prop-2-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enylamino)propane-1-sulfonic acid
PubChem CID87201625
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name1-(prop-2-enylamino)propane-1-sulfonic acid
SMILESC=CCNC(CC)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-3-5-7-6(4-2)11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10)
InChIKeyPGIWYPJPFZGHCE-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
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 1-(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 1-(prop-2-enylamino)propane-1-sulfonic acid?
The IUPAC name of 1-(prop-2-enylamino)propane-1-sulfonic acid (CID 87201625) is 1-(prop-2-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(prop-2-enylamino)propane-1-sulfonic acid?
The canonical SMILES for 1-(prop-2-enylamino)propane-1-sulfonic acid is C=CCNC(CC)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enylamino)propane-1-sulfonic acid?
The InChIKey is PGIWYPJPFZGHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-3-5-7-6(4-2)11(8,9)10/h3,6-7H,1,4-5H2,2H3,(H,8,9,10).
What are the key properties of 1-(prop-2-enylamino)propane-1-sulfonic acid?
1-(prop-2-enylamino)propane-1-sulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87201625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).