(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate

C14H16N2O11S — CID 175094231

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
SMILESO=C(OCCS(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H16N2O11S/c17-9-1-2-10(18)15(9)26-13(21)24-5-7-28(23)8-6-25-14(22)27-16-11(19)3-4-12(16)20/h1-8H2
InChIKeyHACTVBICSFOUBU-UHFFFAOYSA-N
MW420.35 g/mol
LogP-0.83
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate

(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate (PubChem CID 175094231) has the molecular formula C14H16N2O11S and a molecular weight of 420.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
PubChem CID175094231
Molecular FormulaC14H16N2O11S
Molecular Weight420.35 g/mol
Exact Mass420.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
SMILESO=C(OCCS(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H16N2O11S/c17-9-1-2-10(18)15(9)26-13(21)24-5-7-28(23)8-6-25-14(22)27-16-11(19)3-4-12(16)20/h1-8H2
InChIKeyHACTVBICSFOUBU-UHFFFAOYSA-N
XLogP-0.83
TPSA162.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 10632308
(2,5-dioxopyrrolidin-1-yl) [(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyldisulfanyl]methyl carbonate
CID 90051305
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
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) 3-dodecoxypropyl carbonate
CID 175366998
(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]ethyl carbonate
CID 88741916

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate (CID 175094231) is (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate is O=C(OCCS(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate?
The InChIKey is HACTVBICSFOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O11S/c17-9-1-2-10(18)15(9)26-13(21)24-5-7-28(23)8-6-25-14(22)27-16-11(19)3-4-12(16)20/h1-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate has a molecular weight of 420.35 g/mol, XLogP of -0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate is sourced from PubChem (CID 175094231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).