2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid

C10H11NO8S — CID 174928480

IUPAC2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(ON1C(=O)CCC1=S)C(=O)O
InChIInChI=1S/C10H11NO8S/c12-5-1-2-6(20)11(5)19-10(9(17)18,3-7(13)14)4-8(15)16/h1-4H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySSAXUQHRWMVAHT-UHFFFAOYSA-N
MW305.26 g/mol
LogP-0.36
Rot. Bonds7

About 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid

2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid (PubChem CID 174928480) has the molecular formula C10H11NO8S and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid
PubChem CID174928480
Molecular FormulaC10H11NO8S
Molecular Weight305.26 g/mol
Exact Mass305.02
IUPAC Name2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(ON1C(=O)CCC1=S)C(=O)O
InChIInChI=1S/C10H11NO8S/c12-5-1-2-6(20)11(5)19-10(9(17)18,3-7(13)14)4-8(15)16/h1-4H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySSAXUQHRWMVAHT-UHFFFAOYSA-N
XLogP-0.36
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-5-sulfanylidenepyrrolidin-1-yl) cyclohexanecarboxylate
CID 141008547
(2-oxo-5-sulfanylidenepyrrolidin-1-yl) butanoate
CID 141124175
magnesium;hydride;2-hydroperoxypropane-1,2,3-tricarboxylic acid
CID 173025437
2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
CID 67320218
2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
1-O-(2-hydroxyethyl) 6-O-(2-oxo-5-sulfanylidenepyrrolidin-1-yl) hexanedioate
CID 87744435
3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
CID 64700178
(2,5-dioxopyrrolidin-1-yl) hydrogen carbonate;oxolane
CID 142807092
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) hydrogen carbonate;ethane-1,2-diol
CID 87408657
2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]acetic acid
CID 141275620

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid (CID 174928480) is 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(ON1C(=O)CCC1=S)C(=O)O.
What is the InChIKey of 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SSAXUQHRWMVAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO8S/c12-5-1-2-6(20)11(5)19-10(9(17)18,3-7(13)14)4-8(15)16/h1-4H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid?
2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 305.26 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174928480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).