3-Pyridin-4-ylpropane-1-thiol; 2,4,6-trinitrophenol
Basic information
- CAS
69603-57-2- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.SCCCc1ccncc1- InChIKey
XHRJUOXCKVPRCS-UHFFFAOYSA-N- Molecular formula
- C14H14N4O7S
- Average molar mass
- 382.35 g/mol
- Monoisotopic mass
- 382.05831997
Names & identifiers
- Preferred name
- 3-Pyridin-4-ylpropane-1-thiol; 2,4,6-trinitrophenol
- IUPAC
- 3-pyridin-4-ylpropane-1-thiol;2,4,6-trinitrophenol
Names & synonyms
69603-57-2NSC1112623-pyridin-4-ylpropane-1-thiol; 2,4,6-trinitrophenolDTXSID80296742NSC-111262DS-0143712,4,6-Trinitrophenol--3-(pyridin-4-yl)propane-1-thiol (1/1)
Database identifiers
- CAS
69603-57-2- PubChem CID
- 269762
- DTXSID
DTXSID80296742
Properties
Computed structural properties
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 371
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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