4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide

C18H22BrNS — CID 67144595

IUPAC4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
SMILESBr.Cc1ccccc1Sc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C18H21NS.BrH/c1-14-4-2-3-5-18(14)20-17-8-6-15(7-9-17)16-10-12-19-13-11-16;/h2-9,16,19H,10-13H2,1H3;1H
InChIKeyPFZLPKKLYUFIQM-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide

4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide (PubChem CID 67144595) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
PubChem CID67144595
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC Name4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
SMILESBr.Cc1ccccc1Sc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C18H21NS.BrH/c1-14-4-2-3-5-18(14)20-17-8-6-15(7-9-17)16-10-12-19-13-11-16;/h2-9,16,19H,10-13H2,1H3;1H
InChIKeyPFZLPKKLYUFIQM-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The IUPAC name of 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide (CID 67144595) is 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide.
What is the SMILES notation for 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The canonical SMILES for 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide is Br.Cc1ccccc1Sc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The InChIKey is PFZLPKKLYUFIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS.BrH/c1-14-4-2-3-5-18(14)20-17-8-6-15(7-9-17)16-10-12-19-13-11-16;/h2-9,16,19H,10-13H2,1H3;1H.
What are the key properties of 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide has a molecular weight of 364.35 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide is sourced from PubChem (CID 67144595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).