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

C12H13NO2S — CID 18762678

IUPAC3-(phenylsulfanylmethyl)piperidine-2,6-dione
SMILESO=C1CCC(CSc2ccccc2)C(=O)N1
InChIInChI=1S/C12H13NO2S/c14-11-7-6-9(12(15)13-11)8-16-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15)
InChIKeyUGQNTSHUUBOKQL-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.83
Rot. Bonds3

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

3-(phenylsulfanylmethyl)piperidine-2,6-dione (PubChem CID 18762678) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)piperidine-2,6-dione
PubChem CID18762678
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(phenylsulfanylmethyl)piperidine-2,6-dione
SMILESO=C1CCC(CSc2ccccc2)C(=O)N1
InChIInChI=1S/C12H13NO2S/c14-11-7-6-9(12(15)13-11)8-16-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15)
InChIKeyUGQNTSHUUBOKQL-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Phenylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 769769
3-(Benzylsulfanylmethyl)piperidine-2,6-dione
CID 18762667
3-Benzylsulfanylpiperidine-2,6-dione
CID 142623291
3-[(4-Methylphenyl)sulfonylmethyl]piperidine-2,6-dione
CID 149275274
3-(Benzenesulfonylmethyl)piperidine-2,6-dione
CID 158985943
3-[(4-Fluorophenyl)sulfonylmethyl]piperidine-2,6-dione
CID 161876221
N-[2-(4-fluorophenyl)sulfanylacetyl]cyclohexanecarboxamide
CID 2465081
3-(Benzylsulfonylmethyl)piperidine-2,6-dione
CID 172445688
3-[(4-Fluorophenyl)sulfanylmethyl]piperidine-2,6-dione
CID 172449801
3-[(4-Methylphenyl)sulfanylmethyl]piperidine-2,6-dione
CID 172454897
3-[(4-Chlorophenyl)sulfanylmethyl]piperidine-2,6-dione
CID 172458014
1-Methyl-3-(phenylsulfanylmethyl)piperidine-2,6-dione
CID 172458684

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)piperidine-2,6-dione?
The IUPAC name of 3-(phenylsulfanylmethyl)piperidine-2,6-dione (CID 18762678) is 3-(phenylsulfanylmethyl)piperidine-2,6-dione.
What is the SMILES notation for 3-(phenylsulfanylmethyl)piperidine-2,6-dione?
The canonical SMILES for 3-(phenylsulfanylmethyl)piperidine-2,6-dione is O=C1CCC(CSc2ccccc2)C(=O)N1.
What is the InChIKey of 3-(phenylsulfanylmethyl)piperidine-2,6-dione?
The InChIKey is UGQNTSHUUBOKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-11-7-6-9(12(15)13-11)8-16-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15).
What are the key properties of 3-(phenylsulfanylmethyl)piperidine-2,6-dione?
3-(phenylsulfanylmethyl)piperidine-2,6-dione has a molecular weight of 235.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)piperidine-2,6-dione is sourced from PubChem (CID 18762678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).