5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate

C11H13NO7S — CID 87745853

IUPAC5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate
SMILESO=C(CCCC(=O)ON1C(=O)CC(=S)C1=O)OCCO
InChIInChI=1S/C11H13NO7S/c13-4-5-18-9(15)2-1-3-10(16)19-12-8(14)6-7(20)11(12)17/h13H,1-6H2
InChIKeyNDMCRLGSILLZOV-UHFFFAOYSA-N
MW303.29 g/mol
LogP-0.72
Rot. Bonds7

About 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate

5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate (PubChem CID 87745853) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate
PubChem CID87745853
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate
SMILESO=C(CCCC(=O)ON1C(=O)CC(=S)C1=O)OCCO
InChIInChI=1S/C11H13NO7S/c13-4-5-18-9(15)2-1-3-10(16)19-12-8(14)6-7(20)11(12)17/h13H,1-6H2
InChIKeyNDMCRLGSILLZOV-UHFFFAOYSA-N
XLogP-0.72
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl)oxy-7-oxoheptanoic acid
CID 90896057
1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
CID 87744435
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
6-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptanoyl]oxyethyl] hexanedioate
CID 162785232
bis(2,5-dioxopyrrolidin-1-yl) carbonate;2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl hexanoate;2-hydroxyethyl hexanoate;methane;molecular iodine;triiodide;hydroiodide
CID 159706413
5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
CID 161141248

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate?
The IUPAC name of 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate (CID 87745853) is 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate.
What is the SMILES notation for 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate?
The canonical SMILES for 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate is O=C(CCCC(=O)ON1C(=O)CC(=S)C1=O)OCCO.
What is the InChIKey of 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate?
The InChIKey is NDMCRLGSILLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c13-4-5-18-9(15)2-1-3-10(16)19-12-8(14)6-7(20)11(12)17/h13H,1-6H2.
What are the key properties of 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate?
5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate has a molecular weight of 303.29 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dioxo-3-sulfanylidenepyrrolidin-1-yl) 1-O-(2-hydroxyethyl) pentanedioate is sourced from PubChem (CID 87745853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).