1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C9H12N2O2S — CID 168671201

IUPAC1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccon1
InChIInChI=1S/C9H12N2O2S/c12-9-3-7(6-14)4-11(9)5-8-1-2-13-10-8/h1-2,7,14H,3-6H2
InChIKeySMVBHJORRYTVSS-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.95
Rot. Bonds3

About 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671201) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671201
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccon1
InChIInChI=1S/C9H12N2O2S/c12-9-3-7(6-14)4-11(9)5-8-1-2-13-10-8/h1-2,7,14H,3-6H2
InChIKeySMVBHJORRYTVSS-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671201) is 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1ccon1.
What is the InChIKey of 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is SMVBHJORRYTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9-3-7(6-14)4-11(9)5-8-1-2-13-10-8/h1-2,7,14H,3-6H2.
What are the key properties of 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 212.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).