1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone

C13H17NOS — CID 66494888

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H17NOS/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3
InChIKeySPAKOTOVOJBZNG-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.32
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone (PubChem CID 66494888) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
PubChem CID66494888
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H17NOS/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3
InChIKeySPAKOTOVOJBZNG-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
CID 134010410
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone (CID 66494888) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone is CCSCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone?
The InChIKey is SPAKOTOVOJBZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-16-10-13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone is sourced from PubChem (CID 66494888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).