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

C21H28FNO3S — CID 10222198

IUPACS-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccc(F)c1
InChIInChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(26)27-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyZEFPKYDWZCDQAN-KRWDZBQOSA-N
MW393.52 g/mol
LogP4.01
Rot. Bonds8

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

S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 10222198) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID10222198
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC NameS-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccc(F)c1
InChIInChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(26)27-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyZEFPKYDWZCDQAN-KRWDZBQOSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.01
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-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 10222198) is S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccc(F)c1.
What is the InChIKey of S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is ZEFPKYDWZCDQAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(26)27-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 393.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10222198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).