3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione

C16H21NO2S — CID 79317958

IUPAC3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione
SMILESCSc1ccc(C2CC(=O)NC(=O)C2CC(C)C)cc1
InChIInChI=1S/C16H21NO2S/c1-10(2)8-14-13(9-15(18)17-16(14)19)11-4-6-12(20-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyFQHRLJWPBKAWKX-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.20
Rot. Bonds4

About 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione

3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione (PubChem CID 79317958) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione
PubChem CID79317958
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione
SMILESCSc1ccc(C2CC(=O)NC(=O)C2CC(C)C)cc1
InChIInChI=1S/C16H21NO2S/c1-10(2)8-14-13(9-15(18)17-16(14)19)11-4-6-12(20-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyFQHRLJWPBKAWKX-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione?
The IUPAC name of 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione (CID 79317958) is 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione.
What is the SMILES notation for 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione?
The canonical SMILES for 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione is CSc1ccc(C2CC(=O)NC(=O)C2CC(C)C)cc1.
What is the InChIKey of 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione?
The InChIKey is FQHRLJWPBKAWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-10(2)8-14-13(9-15(18)17-16(14)19)11-4-6-12(20-3)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione?
3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione has a molecular weight of 291.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(4-methylsulfanylphenyl)piperidine-2,6-dione is sourced from PubChem (CID 79317958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).