O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

C27H31F2NO3S — CID 57291933

About O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 57291933) has the molecular formula C27H31F2NO3S and a molecular weight of 487.61 g/mol. Its IUPAC name is O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

• Compound Name: O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
• PubChem CID: 57291933
• Molecular Formula: C27H31F2NO3S
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.20
• IUPAC Name: O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCC(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H31F2NO3S/c1-4-27(2,3)24(31)25(32)30-16-5-6-23(30)26(34)33-17-15-22(18-7-11-20(28)12-8-18)19-9-13-21(29)14-10-19/h7-14,22-23H,4-6,15-17H2,1-3H3/t23-/m0/s1
• InChIKey: QZQUTWDQCFCMKU-QHCPKHFHSA-N
• XLogP: 5.83
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?

The IUPAC name of O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 57291933) is O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

What is the SMILES notation for O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?

The canonical SMILES for O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCC(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?

The InChIKey is QZQUTWDQCFCMKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31F2NO3S/c1-4-27(2,3)24(31)25(32)30-16-5-6-23(30)26(34)33-17-15-22(18-7-11-20(28)12-8-18)19-9-13-21(29)14-10-19/h7-14,22-23H,4-6,15-17H2,1-3H3/t23-/m0/s1.

What are the key properties of O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?

O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 487.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57291933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).