(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H25NS — CID 54587101

IUPAC(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC(=C1c2ccccc2Sc2ccccc21)[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H25NS/c1-3-12-22-18(9-1)20(19-10-2-4-13-23(19)25-22)16-17-8-7-15-24-14-6-5-11-21(17)24/h1-4,9-10,12-13,16-17,21H,5-8,11,14-15H2/t17-,21+/m0/s1
InChIKeyDMUVJIIWYVZLFU-LAUBAEHRSA-N
MW347.53 g/mol
LogP5.85
Rot. Bonds1

About (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 54587101) has the molecular formula C23H25NS and a molecular weight of 347.53 g/mol. Its IUPAC name is (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID54587101
Molecular FormulaC23H25NS
Molecular Weight347.53 g/mol
Exact Mass347.17
IUPAC Name(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC(=C1c2ccccc2Sc2ccccc21)[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H25NS/c1-3-12-22-18(9-1)20(19-10-2-4-13-23(19)25-22)16-17-8-7-15-24-14-6-5-11-21(17)24/h1-4,9-10,12-13,16-17,21H,5-8,11,14-15H2/t17-,21+/m0/s1
InChIKeyDMUVJIIWYVZLFU-LAUBAEHRSA-N
XLogP5.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Analyze (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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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
Metixene Hydrochloride
CID 64722
Spipethiane
CID 10380647
Prothixene
CID 71115
4-Methyl-1-(3-thioxanthen-9-ylidenepropyl)piperidine
CID 44310664
1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine
CID 45487204
4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
CID 12045832
3-(Biphenyl-4-ylsulfanyl)-1-aza-bicyclo[2.2.2]octane
CID 21862337
(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
CID 6604302
1'-Benzylspiro[3,4-dihydrothiochromene-2,4'-piperidine] 1-oxide
CID 10782325

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 54587101) is (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is C(=C1c2ccccc2Sc2ccccc21)[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is DMUVJIIWYVZLFU-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H25NS/c1-3-12-22-18(9-1)20(19-10-2-4-13-23(19)25-22)16-17-8-7-15-24-14-6-5-11-21(17)24/h1-4,9-10,12-13,16-17,21H,5-8,11,14-15H2/t17-,21+/m0/s1.
What are the key properties of (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 347.53 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-(thioxanthen-9-ylidenemethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 54587101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).