Basic information
- CAS
852916-96-2- Standard SMILES
O=S(=O)(c1ccc([S-])nc1)N1CC[NH+](Cc2ccccc2)CC1- InChIKey
FQBIEZWSRLMUKG-UHFFFAOYSA-N- Molecular formula
- C16H19N3O2S2
- Average molar mass
- 349.5 g/mol
- Monoisotopic mass
- 349.0918692
Overview
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Names & identifiers
- Preferred name
- 5-(4-Benzylpiperazin-4-ium-1-yl)sulfonylpyridine-2-thiolate
- IUPAC
- 5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridine-2-thiolate
Database identifiers
- CAS
852916-96-2- PubChem CID
- 40468416
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 64.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 466
Related reactions
0 records
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Compound notes
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