S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate

C9H11NO4S — CID 23094292

IUPACS-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
SMILESCC(=O)CSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-6(11)5-15-9(14)4-10-7(12)2-3-8(10)13/h2-5H2,1H3
InChIKeyBVBMEVNXLULCQY-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.02
Rot. Bonds4

About S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate

S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate (PubChem CID 23094292) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
PubChem CID23094292
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC NameS-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate
SMILESCC(=O)CSC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO4S/c1-6(11)5-15-9(14)4-10-7(12)2-3-8(10)13/h2-5H2,1H3
InChIKeyBVBMEVNXLULCQY-UHFFFAOYSA-N
XLogP-0.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The IUPAC name of S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate (CID 23094292) is S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate.
What is the SMILES notation for S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The canonical SMILES for S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate is CC(=O)CSC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
The InChIKey is BVBMEVNXLULCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)5-15-9(14)4-10-7(12)2-3-8(10)13/h2-5H2,1H3.
What are the key properties of S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate?
S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate has a molecular weight of 229.26 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxopropyl) 2-(2,5-dioxopyrrolidin-1-yl)ethanethioate is sourced from PubChem (CID 23094292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).