Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

C16H20ClNO3S — CID 4421049

IUPACethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C1)C(=O)CSC2=CC=CC=C2Cl
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyFRWATUVZPAEOQK-UHFFFAOYSA-N
MW341.90 g/mol
LogP3.30
Rot. Bonds6

About Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 4421049) has the molecular formula C16H20ClNO3S and a molecular weight of 341.90 g/mol. Its IUPAC name is ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound NameEthyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID4421049
Molecular FormulaC16H20ClNO3S
Molecular Weight341.90 g/mol
Exact Mass341.09
IUPAC Nameethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C1)C(=O)CSC2=CC=CC=C2Cl
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyFRWATUVZPAEOQK-UHFFFAOYSA-N
XLogP3.30
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity394

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 4421049) is ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C1)C(=O)CSC2=CC=CC=C2Cl.
What is the InChIKey of Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is FRWATUVZPAEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 341.90 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 4421049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).