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

C19H23NOS — CID 10829026

IUPAC1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine
SMILESc1ccc(CSc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-2-6-17(7-3-1)16-22-19-10-8-18(9-11-19)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyLKZYFKFAKABQJN-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.45
Rot. Bonds7

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

1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine (PubChem CID 10829026) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine
PubChem CID10829026
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine
SMILESc1ccc(CSc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-2-6-17(7-3-1)16-22-19-10-8-18(9-11-19)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyLKZYFKFAKABQJN-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Phenylsulfanyl-propyl)-(2-p-tolyloxy-ethyl)-amine
CID 10638052
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447
(3-Phenoxy-propyl)-(2-p-tolylsulfanyl-ethyl)-amine
CID 10542345
1-[2-(5-Benzyl-thiophen-2-yloxy)-ethyl]-pyrrolidine
CID 10708448
1-[2-(4-Phenylsulfanylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10829025
1-[3-(4-Thiophen-2-ylphenoxy)propyl]piperidine
CID 56668427
1-(Cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CID 155523230
1-[2-(4-Styryl-phenoxy)-ethyl]-pyrrolidine
CID 10732505
Pyrrolidine, 1-[[4-[(4-methoxyphenyl)thio]phenyl]methyl]-
CID 11771014
4-[3-[4-[(E)-2-(2-fluorophenyl)ethenyl]sulfonylphenoxy]propyl]morpholine;hydrochloride
CID 72189364
4-[3-(4-Butoxyphenyl)sulfanylpropyl]morpholine
CID 232585
1-[2-(4-Phenylmethanesulfinyl-phenoxy)-ethyl]-pyrrolidine
CID 10568376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine (CID 10829026) is 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine is c1ccc(CSc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine?
The InChIKey is LKZYFKFAKABQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-2-6-17(7-3-1)16-22-19-10-8-18(9-11-19)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2.
What are the key properties of 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine?
1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine has a molecular weight of 313.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylsulfanylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 10829026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).