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

C17H24ClNO2S — CID 6461142

IUPACethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2S/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
InChIKeyKMHCWJDROUBKMS-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.10
Rot. Bonds7

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

ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate (PubChem CID 6461142) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate
PubChem CID6461142
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Nameethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2S/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
InChIKeyKMHCWJDROUBKMS-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-4-methylpiperidine oxalate
CID 2923038
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-3,5-dimethylpiperidine oxalate
CID 2935532
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4148910
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Ethyl 1-{3-[(4-methylphenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6459936
Acetic acid, ((4-chlorophenyl)thio)-, 2-(1-piperidinyl)ethyl ester, hydrochloride
CID 215590
Ethyl 1-[3-(phenylthio)propyl]-4-piperidinecarboxylate hydrochloride
CID 6460764
Ethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 691047
ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
CID 2822281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate (CID 6461142) is ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate?
The InChIKey is KMHCWJDROUBKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/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.
What are the key properties of ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate has a molecular weight of 341.90 g/mol, XLogP of 4.10, 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 is sourced from PubChem (CID 6461142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).