3-(benzylsulfanylmethyl)piperidine-2,6-dione

C13H15NO2S — CID 18762667

IUPAC3-(benzylsulfanylmethyl)piperidine-2,6-dione
SMILESO=C1CCC(CSCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H15NO2S/c15-12-7-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15,16)
InChIKeySMRFUMNKQVWJJK-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.97
Rot. Bonds4

About 3-(benzylsulfanylmethyl)piperidine-2,6-dione

3-(benzylsulfanylmethyl)piperidine-2,6-dione (PubChem CID 18762667) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)piperidine-2,6-dione
PubChem CID18762667
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3-(benzylsulfanylmethyl)piperidine-2,6-dione
SMILESO=C1CCC(CSCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H15NO2S/c15-12-7-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15,16)
InChIKeySMRFUMNKQVWJJK-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(benzylsulfanylmethyl)piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)piperidine-2,6-dione?
The IUPAC name of 3-(benzylsulfanylmethyl)piperidine-2,6-dione (CID 18762667) is 3-(benzylsulfanylmethyl)piperidine-2,6-dione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)piperidine-2,6-dione?
The canonical SMILES for 3-(benzylsulfanylmethyl)piperidine-2,6-dione is O=C1CCC(CSCc2ccccc2)C(=O)N1.
What is the InChIKey of 3-(benzylsulfanylmethyl)piperidine-2,6-dione?
The InChIKey is SMRFUMNKQVWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12-7-6-11(13(16)14-12)9-17-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15,16).
What are the key properties of 3-(benzylsulfanylmethyl)piperidine-2,6-dione?
3-(benzylsulfanylmethyl)piperidine-2,6-dione has a molecular weight of 249.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)piperidine-2,6-dione is sourced from PubChem (CID 18762667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).