1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one

C9H12N2O2S — CID 168709427

IUPAC1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cnco1
InChIInChI=1S/C9H12N2O2S/c12-9-3-8(14)5-11(9)2-1-7-4-10-6-13-7/h4,6,8,14H,1-3,5H2
InChIKeyFXUKZFQIPYUVPT-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.75
Rot. Bonds3

About 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709427) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709427
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cnco1
InChIInChI=1S/C9H12N2O2S/c12-9-3-8(14)5-11(9)2-1-7-4-10-6-13-7/h4,6,8,14H,1-3,5H2
InChIKeyFXUKZFQIPYUVPT-UHFFFAOYSA-N
XLogP0.75
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(1,3-Oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676532
1-[2-(1,3-Oxazol-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714935
1-(1,3-Oxazol-5-yl)ethanethiol
CID 123179035
4-amino-N-[2-(1,3-oxazol-5-yl)ethyl]butanamide
CID 123309151
1-[(5-Ethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-2,3-dione
CID 106373074
5-(2-Isocyanatoethyl)-1,3-oxazole
CID 165626885
2-(1,3-Oxazol-5-yl)ethane-1-thiol
CID 165964631
1-[2-(1,3-Oxazol-5-yl)ethyl]pyrrolidine-2,4-dione
CID 168494078
4-Bromo-1-[2-(1,3-oxazol-5-yl)ethyl]pyrrolidin-2-one
CID 168497235
4-Ethynyl-1-[2-(1,3-oxazol-5-yl)ethyl]pyrrolidin-2-one
CID 168501702
4-(Bromomethyl)-1-[2-(1,3-oxazol-5-yl)ethyl]pyrrolidin-2-one
CID 168505023
4-(Chloromethyl)-1-[2-(1,3-oxazol-5-yl)ethyl]pyrrolidin-2-one
CID 168508345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168709427) is 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CCc1cnco1.
What is the InChIKey of 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is FXUKZFQIPYUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9-3-8(14)5-11(9)2-1-7-4-10-6-13-7/h4,6,8,14H,1-3,5H2.
What are the key properties of 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 212.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-oxazol-5-yl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).