1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one

C14H25NO3S — CID 116585969

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C14H25NO3S/c1-19(17,18)10-4-7-14(16)13-9-8-11-5-2-3-6-12(11)15-13/h11-13,15H,2-10H2,1H3
InChIKeyXIETURLGHLZXRF-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.69
Rot. Bonds5

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 116585969) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID116585969
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C14H25NO3S/c1-19(17,18)10-4-7-14(16)13-9-8-11-5-2-3-6-12(11)15-13/h11-13,15H,2-10H2,1H3
InChIKeyXIETURLGHLZXRF-UHFFFAOYSA-N
XLogP1.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one with MolForge

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Related Compounds

1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
CID 116586061
2-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778104
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one
CID 116585964
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736119
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
CID 116583656
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 116586065
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
CID 116586076

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one (CID 116585969) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is XIETURLGHLZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-19(17,18)10-4-7-14(16)13-9-8-11-5-2-3-6-12(11)15-13/h11-13,15H,2-10H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 287.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116585969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).