1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H15NO2S — CID 23336529

IUPAC1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(S(C)=O)cc2C1
InChIInChI=1S/C12H15NO2S/c1-9(14)13-6-5-10-3-4-12(16(2)15)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyCEWLTDCKLQTXKA-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.33
Rot. Bonds1

About 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 23336529) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID23336529
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(S(C)=O)cc2C1
InChIInChI=1S/C12H15NO2S/c1-9(14)13-6-5-10-3-4-12(16(2)15)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyCEWLTDCKLQTXKA-UHFFFAOYSA-N
XLogP1.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336577
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 23336529) is 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc(S(C)=O)cc2C1.
What is the InChIKey of 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CEWLTDCKLQTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(14)13-6-5-10-3-4-12(16(2)15)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 237.32 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 23336529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).