Basic information
- CAS
69105-29-9- Standard SMILES
COC(=O)c1cc(C(C)(C)C)cc2c(=O)osc12- InChIKey
IFVWPHMLKGUGBN-UHFFFAOYSA-N- Molecular formula
- C13H14O4S
- Average molar mass
- 266.31 g/mol
- Monoisotopic mass
- 266.0612801
Names & identifiers
- Preferred name
- Methyl 5-tert-butyl-3-oxo-2,1-benzoxathiole-7-carboxylate
- IUPAC
- methyl 5-tert-butyl-3-oxo-2,1-benzoxathiole-7-carboxylate
Names & synonyms
NSC36140169105-29-9DTXSID40320557NSC-361401Methyl 5-tert-butyl-3-oxo-3H-2,1-benzoxathiole-7-carboxylate
Database identifiers
- CAS
69105-29-9- PubChem CID
- 338481
- DTXSID
DTXSID40320557
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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