(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C11H21NO2S — CID 124790308

IUPAC(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC[C@@H]1CCN(S(C)(=O)=O)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H21NO2S/c1-9-7-8-12(15(2,13)14)11-6-4-3-5-10(9)11/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyMGXCXOSKJRYCHI-VWYCJHECSA-N
MW231.36 g/mol
LogP1.85
Rot. Bonds1

About (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 124790308) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID124790308
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC[C@@H]1CCN(S(C)(=O)=O)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H21NO2S/c1-9-7-8-12(15(2,13)14)11-6-4-3-5-10(9)11/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyMGXCXOSKJRYCHI-VWYCJHECSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 61355027
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60958991
3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
CID 60951160
5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1H-pyridin-2-one
CID 60958990
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756
1-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]imidazol-4-amine
CID 63980020
2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole
CID 61047057
dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate
CID 55682152
1-methylsulfonyl-2-pyrrolidin-2-ylpiperidine
CID 63256904
1-methyl-2-(2-methylcyclooctyl)azocane
CID 90987666
2-(cyclopropylamino)-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethanone
CID 54871495
2-amino-2-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-1-one
CID 61266812

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 124790308) is (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C[C@@H]1CCN(S(C)(=O)=O)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MGXCXOSKJRYCHI-VWYCJHECSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9-7-8-12(15(2,13)14)11-6-4-3-5-10(9)11/h9-11H,3-8H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 231.36 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 124790308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).