3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H21F3N2O3S2 — CID 152811817

About 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 152811817) has the molecular formula C24H21F3N2O3S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 152811817
• Molecular Formula: C24H21F3N2O3S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.09
• IUPAC Name: 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCC(=S)Cc4ccc(SC(F)(F)F)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C24H21F3N2O3S2/c25-24(26,27)34-18-6-2-15(3-7-18)12-17(33)5-1-14-4-8-19-16(11-14)13-29(23(19)32)20-9-10-21(30)28-22(20)31/h2-4,6-8,11,20H,1,5,9-10,12-13H2,(H,28,30,31)
• InChIKey: SRHWGJGIADGQPQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 152811817) is 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCC(=S)Cc4ccc(SC(F)(F)F)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SRHWGJGIADGQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S2/c25-24(26,27)34-18-6-2-15(3-7-18)12-17(33)5-1-14-4-8-19-16(11-14)13-29(23(19)32)20-9-10-21(30)28-22(20)31/h2-4,6-8,11,20H,1,5,9-10,12-13H2,(H,28,30,31).

What are the key properties of 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 506.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[3-sulfanylidene-4-[4-(trifluoromethylsulfanyl)phenyl]butyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 152811817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).