Basic information
- CAS
61576-34-9- Standard SMILES
CSc1[nH]c(=O)c(C)c2ccccc12- InChIKey
QJJVXVWJRCWESK-UHFFFAOYSA-N- Molecular formula
- C11H11NOS
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.05613515
Names & identifiers
- Preferred name
- 4-Methyl-1-(methylthio)isoquinolin-3(2H)-one
- IUPAC
- 4-methyl-1-methylsulfanyl-2H-isoquinolin-3-one
Names & synonyms
61576-34-94-Methyl-1-(methylthio)isoquinolin-3(2H)-oneCTK2D7062DTXSID504853284-Methyl-1-(methylsulfanyl)isoquinolin-3(2H)-one
Database identifiers
- CAS
61576-34-9- PubChem CID
- 12294530
- DTXSID
DTXSID50485328
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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