3-carbamimidoyloxypropane-1-sulfonic acid

C4H10N2O4S — CID 11715291

IUPAC3-carbamimidoyloxypropane-1-sulfonic acid
SMILES[H]/N=C(\N)OCCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyMGAYNAJWNJGXCE-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.83
Rot. Bonds4

About 3-carbamimidoyloxypropane-1-sulfonic acid

3-carbamimidoyloxypropane-1-sulfonic acid (PubChem CID 11715291) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-carbamimidoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamimidoyloxypropane-1-sulfonic acid
PubChem CID11715291
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name3-carbamimidoyloxypropane-1-sulfonic acid
SMILES[H]/N=C(\N)OCCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O4S/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyMGAYNAJWNJGXCE-UHFFFAOYSA-N
XLogP-0.83
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-carbamimidoyloxypropane-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-carbamimidoyloxypropane-1-sulfonic acid?
The IUPAC name of 3-carbamimidoyloxypropane-1-sulfonic acid (CID 11715291) is 3-carbamimidoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-carbamimidoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-carbamimidoyloxypropane-1-sulfonic acid is [H]/N=C(\N)OCCCS(=O)(=O)O.
What is the InChIKey of 3-carbamimidoyloxypropane-1-sulfonic acid?
The InChIKey is MGAYNAJWNJGXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O4S/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9).
What are the key properties of 3-carbamimidoyloxypropane-1-sulfonic acid?
3-carbamimidoyloxypropane-1-sulfonic acid has a molecular weight of 182.20 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 11715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).