(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate

C12H12N2O10S2 — CID 90051305

IUPAC(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
SMILESO=C(OCSSCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O10S2/c15-7-1-2-8(16)13(7)23-11(19)21-5-25-26-6-22-12(20)24-14-9(17)3-4-10(14)18/h1-6H2
InChIKeyJUYPIHDSLNHSHE-UHFFFAOYSA-N
MW408.37 g/mol
LogP0.72
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate

(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate (PubChem CID 90051305) has the molecular formula C12H12N2O10S2 and a molecular weight of 408.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
PubChem CID90051305
Molecular FormulaC12H12N2O10S2
Molecular Weight408.37 g/mol
Exact Mass407.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
SMILESO=C(OCSSCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O10S2/c15-7-1-2-8(16)13(7)23-11(19)21-5-25-26-6-22-12(20)24-14-9(17)3-4-10(14)18/h1-6H2
InChIKeyJUYPIHDSLNHSHE-UHFFFAOYSA-N
XLogP0.72
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) [2-(2,5-dioxopyrrolidin-1-yl)-2-oxoethyl] carbonate
CID 159138690
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 10632308
(2,5-dioxopyrrolidin-1-yl) 2-[2-(methanidylamino)ethyldisulfanyl]ethyl carbonate;meitnerium
CID 58371256
cyclohexylmethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 87384668
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
(2,5-dioxopyrrolidin-1-yl) 2-(5-tritiopentyldisulfanyl)ethyl carbonate
CID 58371253

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate (CID 90051305) is (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate is O=C(OCSSCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate?
The InChIKey is JUYPIHDSLNHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O10S2/c15-7-1-2-8(16)13(7)23-11(19)21-5-25-26-6-22-12(20)24-14-9(17)3-4-10(14)18/h1-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate?
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate has a molecular weight of 408.37 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate is sourced from PubChem (CID 90051305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).