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

C16H20ClNO3S — CID 2338865

IUPACethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2ccccc2Cl)C1
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/t12-/m0/s1
InChIKeyFRWATUVZPAEOQK-LBPRGKRZSA-N
MW341.86 g/mol
LogP3.23
Rot. Bonds5

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

ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 2338865) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID2338865
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Nameethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CSc2ccccc2Cl)C1
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/t12-/m0/s1
InChIKeyFRWATUVZPAEOQK-LBPRGKRZSA-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 (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 2338865) is ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CSc2ccccc2Cl)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is FRWATUVZPAEOQK-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2-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 (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2338865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).