1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C12H23NO2S — CID 61355027

IUPAC1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCS(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C12H23NO2S/c1-3-16(14,15)13-9-8-10(2)11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyROEBTXGNQCTOFI-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.24
Rot. Bonds2

About 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 61355027) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID61355027
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCS(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C12H23NO2S/c1-3-16(14,15)13-9-8-10(2)11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3
InChIKeyROEBTXGNQCTOFI-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 61355027) is 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCS(=O)(=O)N1CCC(C)C2CCCCC21.
What is the InChIKey of 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ROEBTXGNQCTOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-16(14,15)13-9-8-10(2)11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 245.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 61355027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).