1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine

C19H23NO2S — CID 10568376

IUPAC1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine
SMILESO=S(Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C19H23NO2S/c21-23(16-17-6-2-1-3-7-17)19-10-8-18(9-11-19)22-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyILENEQKGKQMPCL-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine

1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine (PubChem CID 10568376) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine
PubChem CID10568376
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine
SMILESO=S(Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C19H23NO2S/c21-23(16-17-6-2-1-3-7-17)19-10-8-18(9-11-19)22-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyILENEQKGKQMPCL-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine (CID 10568376) is 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine is O=S(Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine?
The InChIKey is ILENEQKGKQMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-23(16-17-6-2-1-3-7-17)19-10-8-18(9-11-19)22-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2.
What are the key properties of 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine?
1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine has a molecular weight of 329.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylsulfinylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 10568376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).