Basic information
- CAS
69603-95-8- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.SCCc1ccncc1- InChIKey
UROWYGPVMIKVAL-UHFFFAOYSA-N- Molecular formula
- C13H12N4O7S
- Average molar mass
- 368.32 g/mol
- Monoisotopic mass
- 368.04266991
Names & identifiers
- Preferred name
- 2-Pyridin-4-ylethanethiol;2,4,6-trinitrophenol
- IUPAC
- 2-pyridin-4-ylethanethiol;2,4,6-trinitrophenol
Names & synonyms
69603-95-8NSC111254DTXSID50296739NSC-111254DS-0136832,4,6-Trinitrophenol--2-(pyridin-4-yl)ethane-1-thiol (1/1)
Database identifiers
- CAS
69603-95-8- PubChem CID
- 269752
- DTXSID
DTXSID50296739
Properties
Computed structural properties
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 361
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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