4-amino-4-iminobutane-1-sulfonic acid

C4H10N2O3S — CID 71349118

IUPAC4-amino-4-iminobutane-1-sulfonic acid
SMILES[H]/N=C(\N)CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O3S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyHCEKNPTXCYNNCC-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.41
Rot. Bonds4

About 4-amino-4-iminobutane-1-sulfonic acid

4-amino-4-iminobutane-1-sulfonic acid (PubChem CID 71349118) has the molecular formula C4H10N2O3S and a molecular weight of 166.20 g/mol. Its IUPAC name is 4-amino-4-iminobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-4-iminobutane-1-sulfonic acid
PubChem CID71349118
Molecular FormulaC4H10N2O3S
Molecular Weight166.20 g/mol
Exact Mass166.04
IUPAC Name4-amino-4-iminobutane-1-sulfonic acid
SMILES[H]/N=C(\N)CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O3S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyHCEKNPTXCYNNCC-UHFFFAOYSA-N
XLogP-0.41
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonylbutanimidamide
CID 63191598
3-carbamimidoyloxypropane-1-sulfonic acid
CID 11715291
octadecanediimidamide;dihydrochloride
CID 24741615
butanediimidamide;dihydrochloride
CID 88614640
8-amino-8-iminooctanoic acid
CID 139654610
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
5,5-dihydroxypentanimidamide
CID 87612742
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
5,5-dibromopentanimidamide
CID 57012710
hept-6-ynimidamide
CID 13205709
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-iminobutane-1-sulfonic acid?
The IUPAC name of 4-amino-4-iminobutane-1-sulfonic acid (CID 71349118) is 4-amino-4-iminobutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-4-iminobutane-1-sulfonic acid?
The canonical SMILES for 4-amino-4-iminobutane-1-sulfonic acid is [H]/N=C(\N)CCCS(=O)(=O)O.
What is the InChIKey of 4-amino-4-iminobutane-1-sulfonic acid?
The InChIKey is HCEKNPTXCYNNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9).
What are the key properties of 4-amino-4-iminobutane-1-sulfonic acid?
4-amino-4-iminobutane-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-iminobutane-1-sulfonic acid is sourced from PubChem (CID 71349118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).