Basic information
- CAS
90111-22-1- Standard SMILES
CSC1=CC(=O)C=C(C)C1=O- InChIKey
VJQPUQXQVMTSLR-UHFFFAOYSA-N- Molecular formula
- C8H8O2S
- Average molar mass
- 168.21 g/mol
- Monoisotopic mass
- 168.02450067
Names & identifiers
- Preferred name
- 2-Methyl-6-(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-methyl-6-methylsulfanylcyclohexa-2,5-diene-1,4-dione
Names & synonyms
90111-22-12-methyl-6-(methylsulfanyl)cyclohexa-2,5-diene-1,4-dioneNSC119026SCHEMBL2682760DTXSID101009169NSC-119026
Database identifiers
- CAS
90111-22-1- PubChem CID
- 273652
- DTXSID
DTXSID101009169
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 274
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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