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

C23H27NS — CID 54585143

IUPAC(1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc2c(c1)Sc1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H27NS/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/h1-4,9-10,12-13,17,20-21H,5-8,11,14-16H2/t17-,21+/m0/s1
InChIKeyWVOUDCCPOUYBDE-LAUBAEHRSA-N
MW349.54 g/mol
LogP5.94
Rot. Bonds2

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

(1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 54585143) has the molecular formula C23H27NS and a molecular weight of 349.54 g/mol. Its IUPAC name is (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID54585143
Molecular FormulaC23H27NS
Molecular Weight349.54 g/mol
Exact Mass349.19
IUPAC Name(1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESc1ccc2c(c1)Sc1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C23H27NS/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/h1-4,9-10,12-13,17,20-21H,5-8,11,14-16H2/t17-,21+/m0/s1
InChIKeyWVOUDCCPOUYBDE-LAUBAEHRSA-N
XLogP5.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 54585143) is (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is c1ccc2c(c1)Sc1ccccc1C2C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is WVOUDCCPOUYBDE-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H27NS/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/h1-4,9-10,12-13,17,20-21H,5-8,11,14-16H2/t17-,21+/m0/s1.
What are the key properties of (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 349.54 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-(9H-thioxanthen-9-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 54585143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).