1-[(1R,2S,4R,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanol
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Basic information
- CAS
387816-43-5- Standard SMILES
CC(O)[C@H]1C[C@H]2C[C@@H]1C[C@@H]2N=C=S- InChIKey
QYGNGBQTUMXREI-BKLVVQOLSA-N- Molecular formula
- C10H15NOS
- Average molar mass
- 197.3 g/mol
Names & identifiers
- Preferred name
- 1-[(1R,2S,4R,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanol
- IUPAC
- 1-[(1R,2S,4R,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanol
- English name
- Bicyclo[2.2.1]heptane-2-methanol, 5-isothiocyanato--alpha--methyl-, (1R,2S,4R,5S)-rel- (9CI)
- Molecular formula
- C10H15NOS
- Molecular weight
- 197.3
Names & synonyms
1-[(1R,2S,4R,5S)-2-isothiocyanato-5-bicyclo[2.2.1]heptanyl]ethanolBicyclo[2.2.1]heptane-2-methanol, 5-isothiocyanato-α-methyl-, (1R,2S,4R,5S)-rel-Bicyclo[2.2.1]heptane-2-methanol, 5-isothiocyanato--alpha--methyl-, (1R,2S,4R,5S)-rel- (9CI)
Database identifiers
- CAS
387816-43-5- Nikkaji
- J577.147A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 64.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 328.67 · 328.670±11.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.349 · 1.349±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.117 · 15.117±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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