4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine

C20H25NS — CID 1377005

IUPAC4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25NS/c1-22-20-9-7-19(8-10-20)16-21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
InChIKeyWYSIMRUNQWGLOR-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.86
Rot. Bonds5

About 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine

4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine (PubChem CID 1377005) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
PubChem CID1377005
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25NS/c1-22-20-9-7-19(8-10-20)16-21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3
InChIKeyWYSIMRUNQWGLOR-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine (CID 1377005) is 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine is CSc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine?
The InChIKey is WYSIMRUNQWGLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-22-20-9-7-19(8-10-20)16-21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3.
What are the key properties of 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine?
4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine has a molecular weight of 311.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(4-methylsulfanylphenyl)methyl]piperidine is sourced from PubChem (CID 1377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).