3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride

C13H20ClNS — CID 72716539

IUPAC3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
SMILESCc1ccc(SCC2CCCNC2)cc1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-11-4-6-13(7-5-11)15-10-12-3-2-8-14-9-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
InChIKeyGMQBHGIFXKPWJL-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.51
Rot. Bonds3

About 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride

3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride (PubChem CID 72716539) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
PubChem CID72716539
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
SMILESCc1ccc(SCC2CCCNC2)cc1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-11-4-6-13(7-5-11)15-10-12-3-2-8-14-9-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
InChIKeyGMQBHGIFXKPWJL-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(piperidin-3-ylmethylsulfanyl)pyridine
CID 71639030
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
4,6-dimethyl-2-(piperidin-3-ylmethylsulfanyl)pyrimidine
CID 62305322
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480075
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
3-[(4-ethylsulfanylphenyl)methyl]piperidine
CID 82496706
(3S)-3-(methylsulfanylmethyl)piperidine;hydrochloride
CID 169179223
(1R)-1-(4-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 81349439
4-(phenylsulfanylmethyl)azepane
CID 105478503
1-(4-methylphenyl)-2-piperidin-3-ylethanone
CID 84683077
(3R)-3-[(2,6-dichlorophenyl)sulfanylmethyl]piperidine
CID 96879943

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride (CID 72716539) is 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride is Cc1ccc(SCC2CCCNC2)cc1.Cl.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride?
The InChIKey is GMQBHGIFXKPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS.ClH/c1-11-4-6-13(7-5-11)15-10-12-3-2-8-14-9-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride?
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride has a molecular weight of 257.83 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride is sourced from PubChem (CID 72716539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).