[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol

C12H21NOS2 — CID 50940530

IUPAC[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol
SMILESOC[C@@H]1[C@H]2CCCCN2CCC12SCCS2
InChIInChI=1S/C12H21NOS2/c14-9-10-11-3-1-2-5-13(11)6-4-12(10)15-7-8-16-12/h10-11,14H,1-9H2/t10-,11-/m1/s1
InChIKeyZEOPQPNXEQZBEJ-GHMZBOCLSA-N
MW259.44 g/mol
LogP2.03
Rot. Bonds1

About [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol

[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol (PubChem CID 50940530) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol.

Molecular Properties

Compound Name[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol
PubChem CID50940530
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol
SMILESOC[C@@H]1[C@H]2CCCCN2CCC12SCCS2
InChIInChI=1S/C12H21NOS2/c14-9-10-11-3-1-2-5-13(11)6-4-12(10)15-7-8-16-12/h10-11,14H,1-9H2/t10-,11-/m1/s1
InChIKeyZEOPQPNXEQZBEJ-GHMZBOCLSA-N
XLogP2.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol with MolForge

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Related Compounds

[(2S)-2-(azetidin-1-yl)cyclohexyl]methanol
CID 58117124
[2-(azepan-1-yl)cyclopentyl]methanol
CID 106364698
[(8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methanol
CID 11019091
cis-(1S,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 23656399
trans-(1R,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 10103566
3-methyl-1-(2-methylthian-3-yl)pyrrolidine-3-carboxylic acid
CID 79951691
2-(4,4-dimethylpiperidin-1-yl)cyclooctan-1-ol
CID 62930764
[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-2-yl]methanol;dihydrochloride
CID 52994083
cis-(1R,2S)-2-piperidin-1-ylcyclododecan-1-ol
CID 124555057
(1R)-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 16637720
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2-(1-aminocyclopentyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 64684823

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol?
The IUPAC name of [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol (CID 50940530) is [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol.
What is the SMILES notation for [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol?
The canonical SMILES for [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol is OC[C@@H]1[C@H]2CCCCN2CCC12SCCS2.
What is the InChIKey of [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol?
The InChIKey is ZEOPQPNXEQZBEJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21NOS2/c14-9-10-11-3-1-2-5-13(11)6-4-12(10)15-7-8-16-12/h10-11,14H,1-9H2/t10-,11-/m1/s1.
What are the key properties of [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol?
[(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol has a molecular weight of 259.44 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-spiro[1,3,4,6,7,8,9,9a-octahydroquinolizine-2,2'-1,3-dithiolane]-1-yl]methanol is sourced from PubChem (CID 50940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).