ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride

C17H25Cl2NO2S — CID 6461141

IUPACethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H
InChIKeyJROIZAYYZLHLDS-UHFFFAOYSA-N
MW378.37 g/mol
LogP4.52
Rot. Bonds7

About ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 6461141) has the molecular formula C17H25Cl2NO2S and a molecular weight of 378.37 g/mol. Its IUPAC name is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
PubChem CID6461141
Molecular FormulaC17H25Cl2NO2S
Molecular Weight378.37 g/mol
Exact Mass377.10
IUPAC Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H
InChIKeyJROIZAYYZLHLDS-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
CID 6460755
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
CID 6461813

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride (CID 6461141) is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is JROIZAYYZLHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S.ClH/c1-2-21-17(20)14-8-11-19(12-9-14)10-3-13-22-16-6-4-15(18)5-7-16;/h4-7,14H,2-3,8-13H2,1H3;1H.
What are the key properties of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 378.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6461141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).