methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate

C15H19Cl2NO2S — CID 78921125

IUPACmethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C15H19Cl2NO2S/c1-20-15(19)11-3-2-6-18(10-11)7-8-21-14-9-12(16)4-5-13(14)17/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyZMGFJFSTRZRXIM-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.97
Rot. Bonds5

About methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate

methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate (PubChem CID 78921125) has the molecular formula C15H19Cl2NO2S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
PubChem CID78921125
Molecular FormulaC15H19Cl2NO2S
Molecular Weight348.30 g/mol
Exact Mass347.05
IUPAC Namemethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C15H19Cl2NO2S/c1-20-15(19)11-3-2-6-18(10-11)7-8-21-14-9-12(16)4-5-13(14)17/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyZMGFJFSTRZRXIM-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
CID 112630214
methyl 1-[(3,6-dichloro-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 113330922
(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 26407940
methyl 1-(4-aminobutyl)piperidine-3-carboxylate
CID 115533732
methyl 1-(3-aminopropyl)piperidine-3-carboxylate
CID 115533707
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
CID 78993195
methyl 1-(5-aminopentyl)piperidine-3-carboxylate
CID 115533740

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate (CID 78921125) is methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate is COC(=O)C1CCCN(CCSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate?
The InChIKey is ZMGFJFSTRZRXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2S/c1-20-15(19)11-3-2-6-18(10-11)7-8-21-14-9-12(16)4-5-13(14)17/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate?
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate is sourced from PubChem (CID 78921125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).