3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one

C30H27NO2S — CID 70499069

IUPAC3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one
SMILESCC(Oc1ccccc1)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2S/c1-22(33-26-20-12-5-13-21-26)27-28(32)31-29(27)34-30(23-14-6-2-7-15-23,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-22,27,29H,1H3,(H,31,32)
InChIKeyVNEJQZCZYCQZIB-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.25
Rot. Bonds8

About 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one

3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one (PubChem CID 70499069) has the molecular formula C30H27NO2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one
PubChem CID70499069
Molecular FormulaC30H27NO2S
Molecular Weight465.62 g/mol
Exact Mass465.18
IUPAC Name3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one
SMILESCC(Oc1ccccc1)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2S/c1-22(33-26-20-12-5-13-21-26)27-28(32)31-29(27)34-30(23-14-6-2-7-15-23,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-22,27,29H,1H3,(H,31,32)
InChIKeyVNEJQZCZYCQZIB-UHFFFAOYSA-N
XLogP6.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one (CID 70499069) is 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one is CC(Oc1ccccc1)C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one?
The InChIKey is VNEJQZCZYCQZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2S/c1-22(33-26-20-12-5-13-21-26)27-28(32)31-29(27)34-30(23-14-6-2-7-15-23,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h2-22,27,29H,1H3,(H,31,32).
What are the key properties of 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one?
3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one has a molecular weight of 465.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 70499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).