ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

C16H20ClNO3S — CID 4174496

IUPACethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3
InChIKeySHNAJOLIRDICJV-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 4174496) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID4174496
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Nameethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3
InChIKeySHNAJOLIRDICJV-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 4174496) is ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is SHNAJOLIRDICJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-4-3-9-18(10-12)15(19)11-22-14-7-5-13(17)6-8-14/h5-8,12H,2-4,9-11H2,1H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 4174496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).