1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride

C19H24ClNOS — CID 14400565

IUPAC1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride
SMILESCSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C19H23NOS.ClH/c1-22-19-9-7-17(8-10-19)21-18-11-13-20(14-12-18)15-16-5-3-2-4-6-16;/h2-10,18H,11-15H2,1H3;1H
InChIKeyPKNCMDSCWRXIPV-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.87
Rot. Bonds5

About 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride

1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride (PubChem CID 14400565) has the molecular formula C19H24ClNOS and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride
PubChem CID14400565
Molecular FormulaC19H24ClNOS
Molecular Weight349.93 g/mol
Exact Mass349.13
IUPAC Name1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride
SMILESCSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C19H23NOS.ClH/c1-22-19-9-7-17(8-10-19)21-18-11-13-20(14-12-18)15-16-5-3-2-4-6-16;/h2-10,18H,11-15H2,1H3;1H
InChIKeyPKNCMDSCWRXIPV-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride (CID 14400565) is 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride is CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride?
The InChIKey is PKNCMDSCWRXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS.ClH/c1-22-19-9-7-17(8-10-19)21-18-11-13-20(14-12-18)15-16-5-3-2-4-6-16;/h2-10,18H,11-15H2,1H3;1H.
What are the key properties of 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride?
1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride has a molecular weight of 349.93 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylsulfanylphenoxy)piperidine;hydrochloride is sourced from PubChem (CID 14400565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).