ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate

C16H20ClNO3S — CID 769763

IUPACethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3
InChIKeyDGLVBCRWOMQXBS-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 769763) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID769763
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Nameethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3
InChIKeyDGLVBCRWOMQXBS-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{3-[(4-Chlorophenyl)sulfanyl]propanoyl}piperidine-4-carboxamide
CID 778062
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
Ethyl 4-{3-[(4-chlorophenyl)sulfanyl]propanoyl}piperazine-1-carboxylate
CID 1143148
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Ethyl 1-[3-(phenylthio)propyl]-4-piperidinecarboxylate hydrochloride
CID 6460764
1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
CID 73443124
1-[2-(4-Chlorophenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 778061
ethyl 1-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]piperidine-4-carboxylate
CID 2822281
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate (CID 769763) is ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is DGLVBCRWOMQXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-7-9-18(10-8-12)15(19)11-22-14-5-3-13(17)4-6-14/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 341.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 769763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).