S-(2,5-dioxopyrrolidin-1-yl) propanethioate

C7H9NO3S — CID 88798818

IUPACS-(2,5-dioxopyrrolidin-1-yl) propanethioate
SMILESCCC(=O)SN1C(=O)CCC1=O
InChIInChI=1S/C7H9NO3S/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2-4H2,1H3
InChIKeyIGDXXWUITHUQAT-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.72
Rot. Bonds2

About S-(2,5-dioxopyrrolidin-1-yl) propanethioate

S-(2,5-dioxopyrrolidin-1-yl) propanethioate (PubChem CID 88798818) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is S-(2,5-dioxopyrrolidin-1-yl) propanethioate.

Molecular Properties

Compound NameS-(2,5-dioxopyrrolidin-1-yl) propanethioate
PubChem CID88798818
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC NameS-(2,5-dioxopyrrolidin-1-yl) propanethioate
SMILESCCC(=O)SN1C(=O)CCC1=O
InChIInChI=1S/C7H9NO3S/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2-4H2,1H3
InChIKeyIGDXXWUITHUQAT-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,5-dioxopyrrolidin-1-yl) propanethioate?
The IUPAC name of S-(2,5-dioxopyrrolidin-1-yl) propanethioate (CID 88798818) is S-(2,5-dioxopyrrolidin-1-yl) propanethioate.
What is the SMILES notation for S-(2,5-dioxopyrrolidin-1-yl) propanethioate?
The canonical SMILES for S-(2,5-dioxopyrrolidin-1-yl) propanethioate is CCC(=O)SN1C(=O)CCC1=O.
What is the InChIKey of S-(2,5-dioxopyrrolidin-1-yl) propanethioate?
The InChIKey is IGDXXWUITHUQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2-4H2,1H3.
What are the key properties of S-(2,5-dioxopyrrolidin-1-yl) propanethioate?
S-(2,5-dioxopyrrolidin-1-yl) propanethioate has a molecular weight of 187.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,5-dioxopyrrolidin-1-yl) propanethioate is sourced from PubChem (CID 88798818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).