4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one

C21H25NO2S — CID 67622756

IUPAC4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one
SMILESO=C1CC(SCc2ccccc2)N1CCOCCCc1ccccc1
InChIInChI=1S/C21H25NO2S/c23-20-16-21(25-17-19-10-5-2-6-11-19)22(20)13-15-24-14-7-12-18-8-3-1-4-9-18/h1-6,8-11,21H,7,12-17H2
InChIKeyIZBPCVWISZFAJO-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.13
Rot. Bonds10

About 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one

4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one (PubChem CID 67622756) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one
PubChem CID67622756
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one
SMILESO=C1CC(SCc2ccccc2)N1CCOCCCc1ccccc1
InChIInChI=1S/C21H25NO2S/c23-20-16-21(25-17-19-10-5-2-6-11-19)22(20)13-15-24-14-7-12-18-8-3-1-4-9-18/h1-6,8-11,21H,7,12-17H2
InChIKeyIZBPCVWISZFAJO-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one?
The IUPAC name of 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one (CID 67622756) is 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one is O=C1CC(SCc2ccccc2)N1CCOCCCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one?
The InChIKey is IZBPCVWISZFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c23-20-16-21(25-17-19-10-5-2-6-11-19)22(20)13-15-24-14-7-12-18-8-3-1-4-9-18/h1-6,8-11,21H,7,12-17H2.
What are the key properties of 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one?
4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one has a molecular weight of 355.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one is sourced from PubChem (CID 67622756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).