Basic information
- CAS
146764-79-6- Standard SMILES
CSC1=C(SC)C(=O)c2cn(C)c(=O)cc2C1=O- InChIKey
YCRBNFTXGDZHPI-UHFFFAOYSA-N- Molecular formula
- C12H11NO3S2
- Average molar mass
- 281.4 g/mol
- Monoisotopic mass
- 281.01803556
Overview
structure given in first source; isolated from the bryozoan Membranipora perfragilis
Names & identifiers
- Preferred name
- Perfragilin B
- IUPAC
- 2-methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8-trione
- English name
- perfragilin B
- Molecular formula
- C12H11NO3S2
- Molecular weight
- 281.35
Names & synonyms
Perfragilin B146764-79-62-methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8-trione3,5,8(2H)-Isoquinolinetrione, 2-methyl-6,7-bis(methylthio)-RefChem:171694NSC6672752-Methyl-6,7-bis(methylthio)-3,5,8(2H)-isoquinolinetrioneCHEMBL2002050DTXSID50932908NSC-667275NCI60_0234212-Methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8(2H)-trione
Show more names
2,3,5,8-tetrahydro-6,7-di-(thiomethoxy)-2-methyl-3,5,8-trioxoisoquinoline
Database identifiers
- CAS
146764-79-6- PubChem CID
- 381111
- DTXSID
DTXSID50932908- ChEMBL
CHEMBL2002050- Nikkaji
- J1.871.866I
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 558
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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