1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone

C12H15NO2S — CID 163588791

IUPAC1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc2c(c1)CCC(O)N2
InChIInChI=1S/C12H15NO2S/c1-16-7-11(14)9-2-4-10-8(6-9)3-5-12(15)13-10/h2,4,6,12-13,15H,3,5,7H2,1H3
InChIKeyGNTKNRZSRDVKDX-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.91
Rot. Bonds3

About 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone

1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone (PubChem CID 163588791) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone
PubChem CID163588791
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccc2c(c1)CCC(O)N2
InChIInChI=1S/C12H15NO2S/c1-16-7-11(14)9-2-4-10-8(6-9)3-5-12(15)13-10/h2,4,6,12-13,15H,3,5,7H2,1H3
InChIKeyGNTKNRZSRDVKDX-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone (CID 163588791) is 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone is CSCC(=O)c1ccc2c(c1)CCC(O)N2.
What is the InChIKey of 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone?
The InChIKey is GNTKNRZSRDVKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-16-7-11(14)9-2-4-10-8(6-9)3-5-12(15)13-10/h2,4,6,12-13,15H,3,5,7H2,1H3.
What are the key properties of 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone?
1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone has a molecular weight of 237.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 163588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).