S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate

C17H24N2O3S — CID 90024758

IUPACS-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)23-13-10-17(22)18-11-5-8-16(21)19-12-9-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,21)
InChIKeyWKVPPLSWLOLIQO-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.91
Rot. Bonds10

About S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate

S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate (PubChem CID 90024758) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
PubChem CID90024758
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameS-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)23-13-10-17(22)18-11-5-8-16(21)19-12-9-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,21)
InChIKeyWKVPPLSWLOLIQO-UHFFFAOYSA-N
XLogP1.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate?
The IUPAC name of S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate (CID 90024758) is S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate.
What is the SMILES notation for S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate?
The canonical SMILES for S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate is CC(=O)SCCC(=O)NCCCC(=O)NCCc1ccccc1.
What is the InChIKey of S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate?
The InChIKey is WKVPPLSWLOLIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14(20)23-13-10-17(22)18-11-5-8-16(21)19-12-9-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3,(H,18,22)(H,19,21).
What are the key properties of S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate?
S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate has a molecular weight of 336.46 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate is sourced from PubChem (CID 90024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).