2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone

C12H15NO3S — CID 115782115

IUPAC2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
SMILESCS(=O)(=O)CC(=O)C1CCCc2cccnc21
InChIInChI=1S/C12H15NO3S/c1-17(15,16)8-11(14)10-6-2-4-9-5-3-7-13-12(9)10/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyKEBDXXVJKLWCMI-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.12
Rot. Bonds3

About 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone

2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone (PubChem CID 115782115) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
PubChem CID115782115
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
SMILESCS(=O)(=O)CC(=O)C1CCCc2cccnc21
InChIInChI=1S/C12H15NO3S/c1-17(15,16)8-11(14)10-6-2-4-9-5-3-7-13-12(9)10/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyKEBDXXVJKLWCMI-UHFFFAOYSA-N
XLogP1.12
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 79745424
3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
4-(methylamino)-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116555632
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
(2-methyl-3-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 105114230
1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
CID 105114234
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
2-(3-methylphenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745952
3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 115782125
3-(3-aminophenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 116603381

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The IUPAC name of 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone (CID 115782115) is 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The canonical SMILES for 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone is CS(=O)(=O)CC(=O)C1CCCc2cccnc21.
What is the InChIKey of 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
The InChIKey is KEBDXXVJKLWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17(15,16)8-11(14)10-6-2-4-9-5-3-7-13-12(9)10/h3,5,7,10H,2,4,6,8H2,1H3.
What are the key properties of 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone?
2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone has a molecular weight of 253.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone is sourced from PubChem (CID 115782115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).