2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione

C13H15NO2S — CID 510454

IUPAC2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
SMILESCSCCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO2S/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVQVVIDWWAOFAGB-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.96
Rot. Bonds4

About 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione

2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione (PubChem CID 510454) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
PubChem CID510454
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
SMILESCSCCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO2S/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVQVVIDWWAOFAGB-UHFFFAOYSA-N
XLogP1.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid
CID 4962537
2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 11286623
2-{2-[(2-Methoxyethyl)thio]benzoyl}-1,2,3,4-tetrahydroisoquinoline
CID 2218461
3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
CID 2228740
(4-Methylphenyl)-thiomorpholin-4-ylmethanone
CID 1251524
1-(3,4-dihydro-1H-isoquinolin-2-yl)-7-sulfanylheptan-1-one
CID 89464167
2-benzyl-1,3(2H,4H)-isoquinolinedione
CID 272514

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione (CID 510454) is 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione is CSCCCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione?
The InChIKey is VQVVIDWWAOFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione?
2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione has a molecular weight of 249.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 510454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).