S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate

C7H11NO2S — CID 53304288

IUPACS-ethyl (2S)-5-oxopyrrolidine-2-carbothioate
SMILESCCSC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C7H11NO2S/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyQASNJGKXGZXCTA-YFKPBYRVSA-N
MW173.24 g/mol
LogP0.54
Rot. Bonds2

About S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate

S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate (PubChem CID 53304288) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S)-5-oxopyrrolidine-2-carbothioate
PubChem CID53304288
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameS-ethyl (2S)-5-oxopyrrolidine-2-carbothioate
SMILESCCSC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C7H11NO2S/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyQASNJGKXGZXCTA-YFKPBYRVSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.54
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-ethyl (2S)-5-oxopyrrolidine-2-carbothioate?
The IUPAC name of S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate (CID 53304288) is S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate.
What is the SMILES notation for S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate?
The canonical SMILES for S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate is CCSC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate?
The InChIKey is QASNJGKXGZXCTA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate?
S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate has a molecular weight of 173.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-5-oxopyrrolidine-2-carbothioate is sourced from PubChem (CID 53304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).