S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate

C8H13NO2S2 — CID 168706028

IUPACS-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCS)C1
InChIInChI=1S/C8H13NO2S2/c1-6(10)13-7-4-8(11)9(5-7)2-3-12/h7,12H,2-5H2,1H3
InChIKeyXWPQZTUHGUILEV-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.80
Rot. Bonds3

About S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168706028) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168706028
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC NameS-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCS)C1
InChIInChI=1S/C8H13NO2S2/c1-6(10)13-7-4-8(11)9(5-7)2-3-12/h7,12H,2-5H2,1H3
InChIKeyXWPQZTUHGUILEV-UHFFFAOYSA-N
XLogP0.80
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704681
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704654
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
S-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705649

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate (CID 168706028) is S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CCS)C1.
What is the InChIKey of S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is XWPQZTUHGUILEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-6(10)13-7-4-8(11)9(5-7)2-3-12/h7,12H,2-5H2,1H3.
What are the key properties of S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 219.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).