1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione

C11H12N2O6S4 — CID 58341033

IUPAC1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
SMILES[3H]SOSC1CC(=O)N(CC(=C)N2C(=O)CC(SOS[3H])C2=O)C1=O
InChIInChI=1S/C11H12N2O6S4/c1-5(13-9(15)3-7(11(13)17)23-19-21)4-12-8(14)2-6(10(12)16)22-18-20/h6-7,20-21H,1-4H2/i/hT2
InChIKeyVEQGVYBEELNDHY-PWCQTSIFSA-N
MW400.51 g/mol
LogP0.77
Rot. Bonds9

About 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione

1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione (PubChem CID 58341033) has the molecular formula C11H12N2O6S4 and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
PubChem CID58341033
Molecular FormulaC11H12N2O6S4
Molecular Weight400.51 g/mol
Exact Mass399.97
IUPAC Name1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
SMILES[3H]SOSC1CC(=O)N(CC(=C)N2C(=O)CC(SOS[3H])C2=O)C1=O
InChIInChI=1S/C11H12N2O6S4/c1-5(13-9(15)3-7(11(13)17)23-19-21)4-12-8(14)2-6(10(12)16)22-18-20/h6-7,20-21H,1-4H2/i/hT2
InChIKeyVEQGVYBEELNDHY-PWCQTSIFSA-N
XLogP0.77
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione (CID 58341033) is 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione is [3H]SOSC1CC(=O)N(CC(=C)N2C(=O)CC(SOS[3H])C2=O)C1=O.
What is the InChIKey of 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
The InChIKey is VEQGVYBEELNDHY-PWCQTSIFSA-N. The full InChI is InChI=1S/C11H12N2O6S4/c1-5(13-9(15)3-7(11(13)17)23-19-21)4-12-8(14)2-6(10(12)16)22-18-20/h6-7,20-21H,1-4H2/i/hT2.
What are the key properties of 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione?
1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione has a molecular weight of 400.51 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58341033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).