O-(2-oxopyrrolidin-3-yl) ethanethioate

C6H9NO2S — CID 21291364

IUPACO-(2-oxopyrrolidin-3-yl) ethanethioate
SMILESCC(=S)OC1CCNC1=O
InChIInChI=1S/C6H9NO2S/c1-4(10)9-5-2-3-7-6(5)8/h5H,2-3H2,1H3,(H,7,8)
InChIKeyOKWCCYNFBHTTIA-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.24
Rot. Bonds1

About O-(2-oxopyrrolidin-3-yl) ethanethioate

O-(2-oxopyrrolidin-3-yl) ethanethioate (PubChem CID 21291364) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is O-(2-oxopyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameO-(2-oxopyrrolidin-3-yl) ethanethioate
PubChem CID21291364
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameO-(2-oxopyrrolidin-3-yl) ethanethioate
SMILESCC(=S)OC1CCNC1=O
InChIInChI=1S/C6H9NO2S/c1-4(10)9-5-2-3-7-6(5)8/h5H,2-3H2,1H3,(H,7,8)
InChIKeyOKWCCYNFBHTTIA-UHFFFAOYSA-N
XLogP0.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-oxopyrrolidin-3-yl) ethanethioate?
The IUPAC name of O-(2-oxopyrrolidin-3-yl) ethanethioate (CID 21291364) is O-(2-oxopyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for O-(2-oxopyrrolidin-3-yl) ethanethioate?
The canonical SMILES for O-(2-oxopyrrolidin-3-yl) ethanethioate is CC(=S)OC1CCNC1=O.
What is the InChIKey of O-(2-oxopyrrolidin-3-yl) ethanethioate?
The InChIKey is OKWCCYNFBHTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(10)9-5-2-3-7-6(5)8/h5H,2-3H2,1H3,(H,7,8).
What are the key properties of O-(2-oxopyrrolidin-3-yl) ethanethioate?
O-(2-oxopyrrolidin-3-yl) ethanethioate has a molecular weight of 159.21 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-oxopyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 21291364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).