(3aR,7aR)-3-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
Basic information
- CAS
85695-57-4- Standard SMILES
CCCCN1CS[C@@H]2CCCC[C@H]21- InChIKey
FLQVUAHMUVBWNB-GHMZBOCLSA-N- Molecular formula
- C11H21NS
- Average molar mass
- 199.36 g/mol
- Monoisotopic mass
- 199.13947085
Names & identifiers
- Preferred name
- (3aR,7aR)-3-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
- IUPAC
- (3aR,7aR)-3-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
Names & synonyms
NSC36187585695-57-4DTXSID50320609NSC-361875(3aR,7aR)-3-Butyloctahydro-1,3-benzothiazole
Database identifiers
- CAS
85695-57-4- PubChem CID
- 338650
- DTXSID
DTXSID50320609
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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