S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate

C8H11NO3S — CID 11074432

IUPACS-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(C(C)=O)C1
InChIInChI=1S/C8H11NO3S/c1-5(10)9-4-7(3-8(9)12)13-6(2)11/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyGJDRSACSWHREDA-SSDOTTSWSA-N
MW201.25 g/mol
LogP0.41
Rot. Bonds1

About S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate

S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 11074432) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID11074432
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC NameS-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CC(=O)N(C(C)=O)C1
InChIInChI=1S/C8H11NO3S/c1-5(10)9-4-7(3-8(9)12)13-6(2)11/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyGJDRSACSWHREDA-SSDOTTSWSA-N
XLogP0.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate (CID 11074432) is S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)S[C@@H]1CC(=O)N(C(C)=O)C1.
What is the InChIKey of S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GJDRSACSWHREDA-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(10)9-4-7(3-8(9)12)13-6(2)11/h7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate?
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 201.25 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 11074432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).