7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid

C11H13NO6S — CID 90896057

IUPAC7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)ON1C(=O)CC(=S)C1=O
InChIInChI=1S/C11H13NO6S/c13-8-6-7(19)11(17)12(8)18-10(16)5-3-1-2-4-9(14)15/h1-6H2,(H,14,15)
InChIKeyUBGXAHOVBKYKCS-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.61
Rot. Bonds7

About 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid

7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid (PubChem CID 90896057) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid
PubChem CID90896057
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid
SMILESO=C(O)CCCCCC(=O)ON1C(=O)CC(=S)C1=O
InChIInChI=1S/C11H13NO6S/c13-8-6-7(19)11(17)12(8)18-10(16)5-3-1-2-4-9(14)15/h1-6H2,(H,14,15)
InChIKeyUBGXAHOVBKYKCS-UHFFFAOYSA-N
XLogP0.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate
CID 87745853
CID 157191041
CID 157191041
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
5-(3-amino-2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
CID 87573492
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid?
The IUPAC name of 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid (CID 90896057) is 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid.
What is the SMILES notation for 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid?
The canonical SMILES for 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)ON1C(=O)CC(=S)C1=O.
What is the InChIKey of 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid?
The InChIKey is UBGXAHOVBKYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-8-6-7(19)11(17)12(8)18-10(16)5-3-1-2-4-9(14)15/h1-6H2,(H,14,15).
What are the key properties of 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid?
7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid is sourced from PubChem (CID 90896057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).