[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate

C3H6N2O4S — CID 89336338

IUPAC[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate
SMILES[H]/N=C/C(=C\N)OS(=O)(=O)O
InChIInChI=1S/C3H6N2O4S/c4-1-3(2-5)9-10(6,7)8/h1-2,4H,5H2,(H,6,7,8)/b3-2+,4-1+
InChIKeyZITNPBPAPOSVLG-DXLKSGPOSA-N
MW166.16 g/mol
LogP-0.74
Rot. Bonds3

About [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate

[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate (PubChem CID 89336338) has the molecular formula C3H6N2O4S and a molecular weight of 166.16 g/mol. Its IUPAC name is [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate
PubChem CID89336338
Molecular FormulaC3H6N2O4S
Molecular Weight166.16 g/mol
Exact Mass166.00
IUPAC Name[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate
SMILES[H]/N=C/C(=C\N)OS(=O)(=O)O
InChIInChI=1S/C3H6N2O4S/c4-1-3(2-5)9-10(6,7)8/h1-2,4H,5H2,(H,6,7,8)/b3-2+,4-1+
InChIKeyZITNPBPAPOSVLG-DXLKSGPOSA-N
XLogP-0.74
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate?
The IUPAC name of [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate (CID 89336338) is [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate.
What is the SMILES notation for [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate?
The canonical SMILES for [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate is [H]/N=C/C(=C\N)OS(=O)(=O)O.
What is the InChIKey of [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate?
The InChIKey is ZITNPBPAPOSVLG-DXLKSGPOSA-N. The full InChI is InChI=1S/C3H6N2O4S/c4-1-3(2-5)9-10(6,7)8/h1-2,4H,5H2,(H,6,7,8)/b3-2+,4-1+.
What are the key properties of [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate?
[(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate has a molecular weight of 166.16 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-3-iminoprop-1-en-2-yl] hydrogen sulfate is sourced from PubChem (CID 89336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).