ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate

C20H21NO2S — CID 22464008

IUPACethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C20H21NO2S/c1-2-23-19(22)21-13-11-20(12-14-21)15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3
InChIKeyQERIJEYOCBJGMG-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.69
Rot. Bonds1

About ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate

ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate (PubChem CID 22464008) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate.

Molecular Properties

Compound Nameethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
PubChem CID22464008
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nameethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C20H21NO2S/c1-2-23-19(22)21-13-11-20(12-14-21)15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3
InChIKeyQERIJEYOCBJGMG-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The IUPAC name of ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate (CID 22464008) is ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate.
What is the SMILES notation for ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The canonical SMILES for ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate is CCOC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The InChIKey is QERIJEYOCBJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-2-23-19(22)21-13-11-20(12-14-21)15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate is sourced from PubChem (CID 22464008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).