ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate

C17H23NO2S2 — CID 102070108

IUPACethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H]1CC(=S)N(Cc2ccccc2)[C@H](C)C1
InChIInChI=1S/C17H23NO2S2/c1-3-20-17(19)12-22-15-9-13(2)18(16(21)10-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyOLLFSBDLGKOTAK-UKRRQHHQSA-N
MW337.51 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate

ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate (PubChem CID 102070108) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate
PubChem CID102070108
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC Nameethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H]1CC(=S)N(Cc2ccccc2)[C@H](C)C1
InChIInChI=1S/C17H23NO2S2/c1-3-20-17(19)12-22-15-9-13(2)18(16(21)10-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyOLLFSBDLGKOTAK-UKRRQHHQSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate (CID 102070108) is ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate is CCOC(=O)CS[C@H]1CC(=S)N(Cc2ccccc2)[C@H](C)C1.
What is the InChIKey of ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate?
The InChIKey is OLLFSBDLGKOTAK-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-3-20-17(19)12-22-15-9-13(2)18(16(21)10-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate?
ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate has a molecular weight of 337.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R)-1-benzyl-2-methyl-6-sulfanylidenepiperidin-4-yl]sulfanylacetate is sourced from PubChem (CID 102070108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).