(3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
Basic information
- CAS
85695-55-2- Standard SMILES
CC(C)(C)N1CS[C@@H]2CCCC[C@H]21- InChIKey
JNFYXEQKQXMDAX-NXEZZACHSA-N- Molecular formula
- C11H21NS
- Average molar mass
- 199.36 g/mol
- Monoisotopic mass
- 199.13947085
Names & identifiers
- Preferred name
- (3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
- IUPAC
- (3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
Names & synonyms
NSC36187385695-55-2DTXSID90320608NSC-361873(3aR,7aR)-3-tert-Butyloctahydro-1,3-benzothiazole
Database identifiers
- CAS
85695-55-2- PubChem CID
- 338648
- DTXSID
DTXSID90320608
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 185
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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