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

C28H33F2NO3S — CID 10228860

IUPACS-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2NO3S/c1-4-28(2,3)25(32)26(33)31-17-5-8-24(31)27(34)35-18-6-7-23(19-9-13-21(29)14-10-19)20-11-15-22(30)16-12-20/h9-16,23-24H,4-8,17-18H2,1-3H3/t24-/m0/s1
InChIKeyZAWTYRNOPQGLEM-DEOSSOPVSA-N
MW501.64 g/mol
LogP6.13
Rot. Bonds10

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

S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 10228860) has the molecular formula C28H33F2NO3S and a molecular weight of 501.64 g/mol. Its IUPAC name is S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID10228860
Molecular FormulaC28H33F2NO3S
Molecular Weight501.64 g/mol
Exact Mass501.21
IUPAC NameS-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H33F2NO3S/c1-4-28(2,3)25(32)26(33)31-17-5-8-24(31)27(34)35-18-6-7-23(19-9-13-21(29)14-10-19)20-11-15-22(30)16-12-20/h9-16,23-24H,4-8,17-18H2,1-3H3/t24-/m0/s1
InChIKeyZAWTYRNOPQGLEM-DEOSSOPVSA-N
XLogP6.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 10228860) is S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is ZAWTYRNOPQGLEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F2NO3S/c1-4-28(2,3)25(32)26(33)31-17-5-8-24(31)27(34)35-18-6-7-23(19-9-13-21(29)14-10-19)20-11-15-22(30)16-12-20/h9-16,23-24H,4-8,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 501.64 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10228860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).