S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate

C7H9NO3S — CID 3056964

IUPACS-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C7H9NO3S/c1-4(9)12-5-3-6(10)8(2)7(5)11/h5H,3H2,1-2H3
InChIKeyRMYKCFYDSCXUPJ-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.02
Rot. Bonds1

About S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate

S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate (PubChem CID 3056964) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
PubChem CID3056964
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC NameS-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C7H9NO3S/c1-4(9)12-5-3-6(10)8(2)7(5)11/h5H,3H2,1-2H3
InChIKeyRMYKCFYDSCXUPJ-UHFFFAOYSA-N
XLogP0.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate (CID 3056964) is S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(=O)N(C)C1=O.
What is the InChIKey of S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate?
The InChIKey is RMYKCFYDSCXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-4(9)12-5-3-6(10)8(2)7(5)11/h5H,3H2,1-2H3.
What are the key properties of S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate?
S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate has a molecular weight of 187.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 3056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).