8-Oxa-11-thiatricyclo[4.3.3.01,6]dodec-3-ene
Basic information
- CAS
57595-29-6- Standard SMILES
C1=CCC23COCC2(C1)CSC3- InChIKey
CRVXCDTWSYNGMU-UHFFFAOYSA-N- Molecular formula
- C10H14OS
- Average molar mass
- 182.28 g/mol
- Monoisotopic mass
- 182.07653624
Names & identifiers
- Preferred name
- 8-Oxa-11-thiatricyclo[4.3.3.01,6]dodec-3-ene
- IUPAC
- 8-oxa-11-thiatricyclo[4.3.3.01,6]dodec-3-ene
- English name
- 1H,3H-3a,7a-(Methanothiomethano)isobenzofuran, 4,7-dihydro- (9CI)
- Molecular formula
- C10H14OS
- Molecular weight
- 182.28
Names & synonyms
NSC25494557595-29-6DTXSID40330434RCL T187801AKOS024321777NSC-2549454,7-Dihydro-1H,3H-3a,7a-(methanothiomethano)-2-benzofuran1H,3H-3a,7a-(Methanothiomethano)isobenzofuran, 4,7-dihydro- (9CI)
Database identifiers
- CAS
57595-29-6- PubChem CID
- 429419
- DTXSID
DTXSID40330434
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 309.3 · 309.3±42.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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