toluene-4-thiosulfonic acid S-(5-isopropyl-benzothiazol-6-yl)ester
Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)Sc2cc3scnc3cc2C(C)C)cc1- InChIKey
MRNBAJWTSHUZGJ-UHFFFAOYSA-N- Molecular formula
- C17H17NO2S3
- Average molar mass
- 363.5 g/mol
Names & identifiers
- Preferred name
- toluene-4-thiosulfonic acid S-(5-isopropyl-benzothiazol-6-yl)ester
- IUPAC
- 6-(4-methylphenyl)sulfonylsulfanyl-5-propan-2-yl-1,3-benzothiazole
Names & synonyms
SCHEMBL6296294MRNBAJWTSHUZGJ-UHFFFAOYSA-Ntoluene-4-thiosulfonic acid S-(5-isopropyl-benzothiazol-6-yl)ester
Database identifiers
- PubChem CID
- 69734629
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 494
Related reactions
2 records
Compound notes
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