(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate

C9H11NO5S — CID 87561676

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate
SMILESCC(=O)C(S)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5S/c1-5(11)6(16)4-9(14)15-10-7(12)2-3-8(10)13/h6,16H,2-4H2,1H3
InChIKeyXNXQOLOBCCNYPU-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.13
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate (PubChem CID 87561676) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate
PubChem CID87561676
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate
SMILESCC(=O)C(S)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5S/c1-5(11)6(16)4-9(14)15-10-7(12)2-3-8(10)13/h6,16H,2-4H2,1H3
InChIKeyXNXQOLOBCCNYPU-UHFFFAOYSA-N
XLogP-0.13
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-hydroxypentanoate
CID 89242702
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate
CID 163583382
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
(2,5-dioxopyrrolidin-1-yl) 3,3-bis[di(propan-2-yloxy)phosphoryl]propanoate
CID 87926400
(2,5-dioxopyrrolidin-1-yl) 3,3-bis(3-methoxypropoxy)propanoate
CID 59859142
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;propane
CID 144633595

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate (CID 87561676) is (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate is CC(=O)C(S)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate?
The InChIKey is XNXQOLOBCCNYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-5(11)6(16)4-9(14)15-10-7(12)2-3-8(10)13/h6,16H,2-4H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate has a molecular weight of 245.26 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate is sourced from PubChem (CID 87561676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).