9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide

C19H21NOS — CID 3056441

IUPAC9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide
SMILESO=S1c2ccccc2C(CC2CCCNC2)c2ccccc21
InChIInChI=1S/C19H21NOS/c21-22-18-9-3-1-7-15(18)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)22/h1-4,7-10,14,17,20H,5-6,11-13H2
InChIKeyREZOITAHOZFCTA-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.69
Rot. Bonds2

About 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide

9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide (PubChem CID 3056441) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide
PubChem CID3056441
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide
SMILESO=S1c2ccccc2C(CC2CCCNC2)c2ccccc21
InChIInChI=1S/C19H21NOS/c21-22-18-9-3-1-7-15(18)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)22/h1-4,7-10,14,17,20H,5-6,11-13H2
InChIKeyREZOITAHOZFCTA-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Metixene
CID 4167
Pimethixene
CID 4822
Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, hydrate (1:1:1)
CID 71177
Tedatioxetine
CID 9878913
Metixene Hydrochloride
CID 64722
C-(9H-Thioxanthen-9-yl)-methylamine
CID 13167699
N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
CID 56678302
1'-[2-(2,4-Difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
CID 10971209
4-Methyl-1-(3-thioxanthen-9-ylidenepropyl)piperidine
CID 44310664
(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
CID 6604302
1'-Benzylspiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
CID 10521200
1'-Benzylspiro[3,4-dihydrothiochromene-2,4'-piperidine] 1-oxide
CID 10782325

Frequently Asked Questions

What is the IUPAC name of 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide?
The IUPAC name of 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide (CID 3056441) is 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide.
What is the SMILES notation for 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide?
The canonical SMILES for 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide is O=S1c2ccccc2C(CC2CCCNC2)c2ccccc21.
What is the InChIKey of 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide?
The InChIKey is REZOITAHOZFCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c21-22-18-9-3-1-7-15(18)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)22/h1-4,7-10,14,17,20H,5-6,11-13H2.
What are the key properties of 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide?
9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide has a molecular weight of 311.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide is sourced from PubChem (CID 3056441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).