1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one

C16H23NO3S — CID 71865292

IUPAC1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCc1cc(C)c2c(c1)CCCN2C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12-10-13(2)16-14(11-12)6-4-8-17(16)15(18)7-5-9-21(3,19)20/h10-11H,4-9H2,1-3H3
InChIKeySNLBNLBWYYZDNG-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.41
Rot. Bonds4

About 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one

1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 71865292) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID71865292
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCc1cc(C)c2c(c1)CCCN2C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C16H23NO3S/c1-12-10-13(2)16-14(11-12)6-4-8-17(16)15(18)7-5-9-21(3,19)20/h10-11H,4-9H2,1-3H3
InChIKeySNLBNLBWYYZDNG-UHFFFAOYSA-N
XLogP2.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one (CID 71865292) is 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one is Cc1cc(C)c2c(c1)CCCN2C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is SNLBNLBWYYZDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-10-13(2)16-14(11-12)6-4-8-17(16)15(18)7-5-9-21(3,19)20/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one?
1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 71865292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).