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

C6H9NO2S — CID 10313245

IUPACS-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CNC(=O)C1
InChIInChI=1S/C6H9NO2S/c1-4(8)10-5-2-6(9)7-3-5/h5H,2-3H2,1H3,(H,7,9)/t5-/m1/s1
InChIKeyRCGMCMAJECIOHO-RXMQYKEDSA-N
MW159.21 g/mol
LogP0.15
Rot. Bonds1

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

S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 10313245) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID10313245
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameS-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CNC(=O)C1
InChIInChI=1S/C6H9NO2S/c1-4(8)10-5-2-6(9)7-3-5/h5H,2-3H2,1H3,(H,7,9)/t5-/m1/s1
InChIKeyRCGMCMAJECIOHO-RXMQYKEDSA-N
XLogP0.15
TPSA46.17 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 ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate (CID 10313245) is S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CNC(=O)C1.
What is the InChIKey of S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RCGMCMAJECIOHO-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(8)10-5-2-6(9)7-3-5/h5H,2-3H2,1H3,(H,7,9)/t5-/m1/s1.
What are the key properties of S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 159.21 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 10313245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).