2-iminobut-3-ene-1-sulfonic acid

C4H7NO3S — CID 57134120

IUPAC2-iminobut-3-ene-1-sulfonic acid
SMILES[H]/N=C(\C=C)CS(=O)(=O)O
InChIInChI=1S/C4H7NO3S/c1-2-4(5)3-9(6,7)8/h2,5H,1,3H2,(H,6,7,8)/b5-4+
InChIKeyWHNXVLYTJDUHKD-SNAWJCMRSA-N
MW149.17 g/mol
LogP0.08
Rot. Bonds3

About 2-iminobut-3-ene-1-sulfonic acid

2-iminobut-3-ene-1-sulfonic acid (PubChem CID 57134120) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 2-iminobut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-iminobut-3-ene-1-sulfonic acid
PubChem CID57134120
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name2-iminobut-3-ene-1-sulfonic acid
SMILES[H]/N=C(\C=C)CS(=O)(=O)O
InChIInChI=1S/C4H7NO3S/c1-2-4(5)3-9(6,7)8/h2,5H,1,3H2,(H,6,7,8)/b5-4+
InChIKeyWHNXVLYTJDUHKD-SNAWJCMRSA-N
XLogP0.08
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iminobut-3-ene-1-sulfonic acid?
The IUPAC name of 2-iminobut-3-ene-1-sulfonic acid (CID 57134120) is 2-iminobut-3-ene-1-sulfonic acid.
What is the SMILES notation for 2-iminobut-3-ene-1-sulfonic acid?
The canonical SMILES for 2-iminobut-3-ene-1-sulfonic acid is [H]/N=C(\C=C)CS(=O)(=O)O.
What is the InChIKey of 2-iminobut-3-ene-1-sulfonic acid?
The InChIKey is WHNXVLYTJDUHKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-2-4(5)3-9(6,7)8/h2,5H,1,3H2,(H,6,7,8)/b5-4+.
What are the key properties of 2-iminobut-3-ene-1-sulfonic acid?
2-iminobut-3-ene-1-sulfonic acid has a molecular weight of 149.17 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminobut-3-ene-1-sulfonic acid is sourced from PubChem (CID 57134120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).