Basic information
- CAS
72403-62-4- Standard SMILES
S=C=N[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21- InChIKey
DTUBMGPOTPNISW-ISUQUUIWSA-N- Molecular formula
- C11H15NS
- Average molar mass
- 193.31 g/mol
- Monoisotopic mass
- 193.09252066
Names & identifiers
- Preferred name
- 4,7-Methano-1H-indene, octahydro-5-isothiocyanato-, (3aR,4S,5R,7S,7aR)-rel-
- IUPAC
- (1R,2R,6R,7R,8R)-8-isothiocyanatotricyclo[5.2.1.02,6]decane
Names & synonyms
exo-5-Isothiocyanotetrahydro-endo-dicylclopentadiene4,7-Methano-1H-indene, octahydro-5-isothiocyanato-, (3aR,4S,5R,7S,7aR)-rel-72403-62-4DTXSID70888155RefChem:508314DTXCID201027437
Database identifiers
- CAS
72403-62-4- PubChem CID
- 3085809
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 269
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4,7-Methano-1H-indene, octahydro-5-isothiocyanato-, (3aR,4S,5R,7S,7aR)-rel-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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