4-benzyl-1-(3-phenylsulfanylpropyl)piperidine

C21H27NS — CID 12045491

IUPAC4-benzyl-1-(3-phenylsulfanylpropyl)piperidine
SMILESc1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NS/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-11,20H,7,12-18H2
InChIKeyLZAJCBKXRGTZBY-UHFFFAOYSA-N
MW325.52 g/mol
LogP5.12
Rot. Bonds7

About 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine

4-benzyl-1-(3-phenylsulfanylpropyl)piperidine (PubChem CID 12045491) has the molecular formula C21H27NS and a molecular weight of 325.52 g/mol. Its IUPAC name is 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine.

Molecular Properties

Compound Name4-benzyl-1-(3-phenylsulfanylpropyl)piperidine
PubChem CID12045491
Molecular FormulaC21H27NS
Molecular Weight325.52 g/mol
Exact Mass325.19
IUPAC Name4-benzyl-1-(3-phenylsulfanylpropyl)piperidine
SMILESc1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NS/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-11,20H,7,12-18H2
InChIKeyLZAJCBKXRGTZBY-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine?
The IUPAC name of 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine (CID 12045491) is 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine.
What is the SMILES notation for 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine?
The canonical SMILES for 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine is c1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine?
The InChIKey is LZAJCBKXRGTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NS/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-11,20H,7,12-18H2.
What are the key properties of 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine?
4-benzyl-1-(3-phenylsulfanylpropyl)piperidine has a molecular weight of 325.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3-phenylsulfanylpropyl)piperidine is sourced from PubChem (CID 12045491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).