Basic information
- CAS
196403-12-0- Standard SMILES
CC1=C(C)C(OC(=O)CCl)(SC(C)(C)C)C(C)=C(C)C1=O- InChIKey
TUXLUXFJWRNPNI-UHFFFAOYSA-N- Molecular formula
- C16H23ClO3S
- Average molar mass
- 330.9 g/mol
- Monoisotopic mass
- 330.1056435
Names & identifiers
- Preferred name
- 1-[(1,1-Dimethylethyl)thio]-2,3,5,6-tetramethyl-4-oxo-2,5-cyclohexadien-1-yl 2-chloroacetate
- IUPAC
- (1-tert-butylsulfanyl-2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-yl) 2-chloroacetate
Names & synonyms
DTXSID1011204181-[(1,1-Dimethylethyl)thio]-2,3,5,6-tetramethyl-4-oxo-2,5-cyclohexadien-1-yl 2-chloroacetate196403-12-01-(tert-Butylsulfanyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-yl chloroacetate
Database identifiers
- CAS
196403-12-0- PubChem CID
- 15323909
- DTXSID
DTXSID101120418
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 510
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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