1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid

C15H19Cl2NO2S — CID 63124442

IUPAC1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H19Cl2NO2S/c1-15(14(19)20)4-6-18(7-5-15)8-9-21-13-10-11(16)2-3-12(13)17/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeyDJAKVFSJRWZQJZ-UHFFFAOYSA-N
MW348.30 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid

1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124442) has the molecular formula C15H19Cl2NO2S and a molecular weight of 348.30 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63124442
Molecular FormulaC15H19Cl2NO2S
Molecular Weight348.30 g/mol
Exact Mass347.05
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H19Cl2NO2S/c1-15(14(19)20)4-6-18(7-5-15)8-9-21-13-10-11(16)2-3-12(13)17/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeyDJAKVFSJRWZQJZ-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 114866930
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 78921125
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
CID 112630214
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
1-(2-hydroxyethyl)-4-methylpiperidine-4-carboxylic acid
CID 63124484
4-methyl-1-propylpiperidine-4-carboxylic acid
CID 23389278

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid (CID 63124442) is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(CCSc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DJAKVFSJRWZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2S/c1-15(14(19)20)4-6-18(7-5-15)8-9-21-13-10-11(16)2-3-12(13)17/h2-3,10H,4-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 348.30 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).