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

C17H17NOS — CID 107020839

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c19-17(11-13-5-7-16(20)8-6-13)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,20H,9-12H2
InChIKeyGSJHAKYBJCSFCV-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.10
Rot. Bonds2

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107020839) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107020839
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
SMILESO=C(Cc1ccc(S)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NOS/c19-17(11-13-5-7-16(20)8-6-13)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,20H,9-12H2
InChIKeyGSJHAKYBJCSFCV-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107028038
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343489
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone (CID 107020839) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone is O=C(Cc1ccc(S)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is GSJHAKYBJCSFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c19-17(11-13-5-7-16(20)8-6-13)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,20H,9-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 283.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 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-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107020839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).