Basic information
- CAS
65701-03-3- Standard SMILES
CC1SC(=S)N2C3CCC(C3)N12- InChIKey
XZHYFRVRNHSYSY-UHFFFAOYSA-N- Molecular formula
- C8H12N2S2
- Average molar mass
- 200.3 g/mol
- Monoisotopic mass
- 200.04419074
Names & identifiers
- Preferred name
- 5-Methyl-4-thia-2,6-diazatricyclo[5.2.1.02,6]decane-3-thione
- IUPAC
- 5-methyl-4-thia-2,6-diazatricyclo[5.2.1.02,6]decane-3-thione
- English name
- 5,8-Methano-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazine-1-thione,tetrahydro-3-methyl-,(1-alpha-,3-bta-,5-alpha-,8-alpha-)-(9CI)
- Molecular formula
- C8H12N2S2
- Molecular weight
- 200.33
Names & synonyms
5,8-Methano-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazine-1-thione, tetrahydro-3-methyl-, (1α,3β,5α,8α)- (9CI)5,8-Methano-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazine-1-thione,tetrahydro-3-methyl-,(1-alpha-,3-bta-,5-alpha-,8-alpha-)-(9CI)
Database identifiers
- CAS
65701-03-3- PubChem CID
- 131857027
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 63.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Boiling point
- 274.866 · 274.866±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.44 · 1.440±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.353 · 0.353±0.40(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…