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

C22H25NO2S — CID 22463947

IUPACtert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C22H25NO2S/c1-21(2,3)25-20(24)23-14-12-22(13-15-23)16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)22/h4-11H,12-15H2,1-3H3
InChIKeyQGIWOWPPGATRAH-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.47
Rot. Bonds

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

tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate (PubChem CID 22463947) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
PubChem CID22463947
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Nametert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C22H25NO2S/c1-21(2,3)25-20(24)23-14-12-22(13-15-23)16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)22/h4-11H,12-15H2,1-3H3
InChIKeyQGIWOWPPGATRAH-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The IUPAC name of tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate (CID 22463947) is tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate.
What is the SMILES notation for tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The canonical SMILES for tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
The InChIKey is QGIWOWPPGATRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-21(2,3)25-20(24)23-14-12-22(13-15-23)16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)22/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate?
tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[piperidine-4,9'-thioxanthene]-1-carboxylate is sourced from PubChem (CID 22463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).