S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate

C13H15NO2S — CID 22436531

IUPACS-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate
SMILESO=C(SCCN1CCCC1=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c15-12-7-4-8-14(12)9-10-17-13(16)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyQDFFYALWVPVINN-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.18
Rot. Bonds4

About S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate

S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate (PubChem CID 22436531) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate
PubChem CID22436531
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC NameS-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate
SMILESO=C(SCCN1CCCC1=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c15-12-7-4-8-14(12)9-10-17-13(16)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyQDFFYALWVPVINN-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxyphenyl)sulfanylethyl]pyrrolidin-2-one
CID 71925035
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-phenylpyrimidine-4-carboxamide
CID 166259536
1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrolidin-2-one
CID 14553076
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
arsane;1-(2-hydroxyethyl)pyrrolidin-2-one
CID 174911308
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933
1-[2-(N-methyl-2-phenoxyanilino)ethyl]pyrrolidin-2-one
CID 56549437

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate?
The IUPAC name of S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate (CID 22436531) is S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate is O=C(SCCN1CCCC1=O)c1ccccc1.
What is the InChIKey of S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate?
The InChIKey is QDFFYALWVPVINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12-7-4-8-14(12)9-10-17-13(16)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate?
S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate has a molecular weight of 249.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate is sourced from PubChem (CID 22436531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).