2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide

C12H22N2OS — CID 53304819

IUPAC2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide
SMILESNC(=O)CSC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C12H22N2OS/c13-12(15)9-16-8-10-4-3-7-14-6-2-1-5-11(10)14/h10-11H,1-9H2,(H2,13,15)/t10-,11-/m1/s1
InChIKeyNGBGMLLBJXYIPK-GHMZBOCLSA-N
MW242.39 g/mol
LogP1.47
Rot. Bonds4

About 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide

2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide (PubChem CID 53304819) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide
PubChem CID53304819
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide
SMILESNC(=O)CSC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C12H22N2OS/c13-12(15)9-16-8-10-4-3-7-14-6-2-1-5-11(10)14/h10-11H,1-9H2,(H2,13,15)/t10-,11-/m1/s1
InChIKeyNGBGMLLBJXYIPK-GHMZBOCLSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide with MolForge

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Related Compounds

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethanamine;dihydrochloride
CID 50944349
[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanamine;hydrochloride
CID 119056746
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
CID 17038871
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
1-[[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexane-1-carboxamide
CID 71277092
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
1-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]pyrrolidine-2,5-dione
CID 91752858
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexanecarboxamide
CID 71277091
[(8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methanol
CID 11019091

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide?
The IUPAC name of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide (CID 53304819) is 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide.
What is the SMILES notation for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide?
The canonical SMILES for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide is NC(=O)CSC[C@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide?
The InChIKey is NGBGMLLBJXYIPK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22N2OS/c13-12(15)9-16-8-10-4-3-7-14-6-2-1-5-11(10)14/h10-11H,1-9H2,(H2,13,15)/t10-,11-/m1/s1.
What are the key properties of 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide?
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide has a molecular weight of 242.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 53304819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).