1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine

C19H23NS — CID 10709151

IUPAC1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine
SMILESc1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NS/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyLQDRKUOXDLKKMZ-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.47
Rot. Bonds6

About 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine

1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine (PubChem CID 10709151) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine
PubChem CID10709151
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine
SMILESc1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1
InChIInChI=1S/C19H23NS/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKeyLQDRKUOXDLKKMZ-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine (CID 10709151) is 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine is c1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine?
The InChIKey is LQDRKUOXDLKKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)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-benzylphenyl)sulfanylethyl]pyrrolidine?
1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine has a molecular weight of 297.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylphenyl)sulfanylethyl]pyrrolidine is sourced from PubChem (CID 10709151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).