Basic information
- CAS
79632-36-3- Standard SMILES
C1=CC2=c3ncsc3=CC(=N1)C2- InChIKey
MBXYABJBIKPRQP-UHFFFAOYSA-N- Molecular formula
- C9H6N2S
- Average molar mass
- 174.22 g/mol
- Monoisotopic mass
- 174.02516937
Names & identifiers
- Preferred name
- 5,9-Methano[1,3]thiazolo[5,4-d]azocine
- IUPAC
- 5-thia-3,9-diazatricyclo[6.3.1.02,6]dodeca-1,3,6,8,10-pentaene
- English name
- 5,9-Methanothiazolo[5,4-d]azocine(9CI)
- Molecular formula
- C9H6N2S
- Molecular weight
- 174.22
Names & synonyms
79632-36-35,9-Methano[1,3]thiazolo[5,4-d]azocineDTXSID907038165,9-Methanothiazolo[5,4-d]azocine(9CI)
Database identifiers
- CAS
79632-36-3- PubChem CID
- 53471995
- DTXSID
DTXSID90703816
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 50 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Boiling point
- 403.8 · 403.8±45.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 3.45 · 3.45±0.20(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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