1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione

C8H13NO4S2 — CID 58341015

IUPAC1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
SMILES[3H]SOSC1CC(=O)N(CCOCC)C1=O
InChIInChI=1S/C8H13NO4S2/c1-2-12-4-3-9-7(10)5-6(8(9)11)15-13-14/h6,14H,2-5H2,1H3/i/hT
InChIKeyXOJZZXIJBAVAEC-MNYXATJNSA-N
MW253.34 g/mol
LogP0.66
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione

1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione (PubChem CID 58341015) has the molecular formula C8H13NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
PubChem CID58341015
Molecular FormulaC8H13NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
SMILES[3H]SOSC1CC(=O)N(CCOCC)C1=O
InChIInChI=1S/C8H13NO4S2/c1-2-12-4-3-9-7(10)5-6(8(9)11)15-13-14/h6,14H,2-5H2,1H3/i/hT
InChIKeyXOJZZXIJBAVAEC-MNYXATJNSA-N
XLogP0.66
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione (CID 58341015) is 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione is [3H]SOSC1CC(=O)N(CCOCC)C1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The InChIKey is XOJZZXIJBAVAEC-MNYXATJNSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-2-12-4-3-9-7(10)5-6(8(9)11)15-13-14/h6,14H,2-5H2,1H3/i/hT.
What are the key properties of 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione has a molecular weight of 253.34 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58341015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).