Basic information
- CAS
5495-87-4- Standard SMILES
CC(C)(C)c1ccc2c(=O)c3ccccc3sc2c1- InChIKey
KFZOCFFWSYNXTH-UHFFFAOYSA-N- Molecular formula
- C17H16OS
- Average molar mass
- 268.4 g/mol
- Monoisotopic mass
- 268.0921863
Names & identifiers
- Preferred name
- 3-Tert-butylthioxanthen-9-one
- IUPAC
- 3-tert-butylthioxanthen-9-one
Names & synonyms
3-tert-butylthioxanthen-9-one3-tert-butyl-9h-thioxanthen-9-oneEINECS 226-828-4DTXSID60970290
Database identifiers
- CAS
5495-87-4- PubChem CID
- 79634
- DTXSID
DTXSID60970290
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 357
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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