3-carbamimidoylselanylpropane-1-sulfonic acid

C4H10N2O3SSe — CID 154091685

IUPAC3-carbamimidoylselanylpropane-1-sulfonic acid
SMILES[H]/N=C(\N)[Se]CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O3SSe/c5-4(6)11-3-1-2-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyHACZPFKMCYWJKN-UHFFFAOYSA-N
MW245.16 g/mol
LogP-0.72
Rot. Bonds5

About 3-carbamimidoylselanylpropane-1-sulfonic acid

3-carbamimidoylselanylpropane-1-sulfonic acid (PubChem CID 154091685) has the molecular formula C4H10N2O3SSe and a molecular weight of 245.16 g/mol. Its IUPAC name is 3-carbamimidoylselanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamimidoylselanylpropane-1-sulfonic acid
PubChem CID154091685
Molecular FormulaC4H10N2O3SSe
Molecular Weight245.16 g/mol
Exact Mass245.96
IUPAC Name3-carbamimidoylselanylpropane-1-sulfonic acid
SMILES[H]/N=C(\N)[Se]CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O3SSe/c5-4(6)11-3-1-2-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyHACZPFKMCYWJKN-UHFFFAOYSA-N
XLogP-0.72
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoylselanylpropane-1-sulfonic acid?
The IUPAC name of 3-carbamimidoylselanylpropane-1-sulfonic acid (CID 154091685) is 3-carbamimidoylselanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-carbamimidoylselanylpropane-1-sulfonic acid?
The canonical SMILES for 3-carbamimidoylselanylpropane-1-sulfonic acid is [H]/N=C(\N)[Se]CCCS(=O)(=O)O.
What is the InChIKey of 3-carbamimidoylselanylpropane-1-sulfonic acid?
The InChIKey is HACZPFKMCYWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3SSe/c5-4(6)11-3-1-2-10(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9).
What are the key properties of 3-carbamimidoylselanylpropane-1-sulfonic acid?
3-carbamimidoylselanylpropane-1-sulfonic acid has a molecular weight of 245.16 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylselanylpropane-1-sulfonic acid is sourced from PubChem (CID 154091685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).