3-Pyridin-3-ylpropane-1-thiol;2,4,6-trinitrophenol
Basic information
- CAS
69603-94-7- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.SCCCc1cccnc1- InChIKey
CZLYSCNXCXZPGN-UHFFFAOYSA-N- Molecular formula
- C14H14N4O7S
- Average molar mass
- 382.35 g/mol
- Monoisotopic mass
- 382.05831997
Names & identifiers
- Preferred name
- 3-Pyridin-3-ylpropane-1-thiol;2,4,6-trinitrophenol
- IUPAC
- 3-pyridin-3-ylpropane-1-thiol;2,4,6-trinitrophenol
Names & synonyms
69603-94-7NSC111273DTXSID40296748NSC-111273DS-0143692,4,6-Trinitrophenol--3-(pyridin-3-yl)propane-1-thiol (1/1)
Database identifiers
- CAS
69603-94-7- PubChem CID
- 269778
- DTXSID
DTXSID40296748
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
- 377
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Related reactions
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Compound notes
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