1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

C19H23NOS — CID 46943781

IUPAC1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
SMILESCSc1ccc(OC2(C)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H23NOS/c1-19(21-17-8-10-18(22-2)11-9-17)12-13-20(15-19)14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
InChIKeyUAEKQRIHAMJKOV-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.45
Rot. Bonds5

About 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine (PubChem CID 46943781) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
PubChem CID46943781
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
SMILESCSc1ccc(OC2(C)CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H23NOS/c1-19(21-17-8-10-18(22-2)11-9-17)12-13-20(15-19)14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
InChIKeyUAEKQRIHAMJKOV-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The IUPAC name of 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine (CID 46943781) is 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine.
What is the SMILES notation for 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The canonical SMILES for 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine is CSc1ccc(OC2(C)CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The InChIKey is UAEKQRIHAMJKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-19(21-17-8-10-18(22-2)11-9-17)12-13-20(15-19)14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3.
What are the key properties of 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine has a molecular weight of 313.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine is sourced from PubChem (CID 46943781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).