(+)-1,5,5-Trimethyl-2-thiabicyclo[2.2.2]octane
Basic information
- CAS
19296-90-3- Standard SMILES
CC12CCC(CS1)C(C)(C)C2- InChIKey
UBYLTHQVRMOKLR-UHFFFAOYSA-N- Molecular formula
- C10H18S
- Average molar mass
- 170.32 g/mol
- Monoisotopic mass
- 170.11292175
Names & identifiers
- Preferred name
- (+)-1,5,5-Trimethyl-2-thiabicyclo[2.2.2]octane
- IUPAC
- 1,5,5-trimethyl-2-thiabicyclo[2.2.2]octane
- English name
- (+)-1,5,5-trimethyl-2-thiabicyclo[2.2.2]octane
- Molecular formula
- C10H18S
- Molecular weight
- 170.31492
Names & synonyms
(+)-1,5,5-trimethyl-2-thiabicyclo[2.2.2]octane19296-90-3EINECS 242-949-5(+)-1,5,5-Trimethyl-2-thiabicyclo(2.2.2)octaneRefChem:67192242-949-51,5,5-trimethyl-2-thiabicyclo[2.2.2]octaneDTXSID80940970UBYLTHQVRMOKLR-UHFFFAOYSA-NNS000537552-Thiabicyclo[2.2.2]octane, 1,5,5-trimethyl-, (+)-
Database identifiers
- CAS
19296-90-3- PubChem CID
- 86846
- DTXSID
DTXSID80940970- EC Number
- 242-949-5
- Nikkaji
- J242.765F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 198 °C · 198 °C
- Boiling point
- 215.7 · 215.7±9.0 °C(Predicted)
- Density
- 0.969 · 0.969±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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