Ethanethiol, 2-(3-(8-chloro-4-methyl-2-quinolyloxy)propyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-25-6- Standard SMILES
Cc1cc(OCCCNCCSS(=O)(=O)O)nc2c(Cl)cccc12- InChIKey
PEIGKKFXAGEKFV-UHFFFAOYSA-N- Molecular formula
- C15H19ClN2O4S2
- Average molar mass
- 390.9 g/mol
- Monoisotopic mass
- 390.04747677
Names & identifiers
- Preferred name
- Ethanethiol, 2-(3-(8-chloro-4-methyl-2-quinolyloxy)propyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 8-chloro-4-methyl-2-[3-(2-sulfosulfanylethylamino)propoxy]quinoline
- English name
- Thiosulfuric acid hydrogen S-[2-[[3-[(8-chloro-4-methyl-2-quinolyl)oxy]propyl]amino]ethyl] ester
- Molecular formula
- C15H19ClN2O4S2
- Molecular weight
- 390.91
Names & synonyms
BRN 169104841287-25-6S-2-((3-(8-Chloro-4-methyl-2-quinolyloxy)propyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(3-(8-chloro-4-methyl-2-quinolyloxy)propyl)amino-Ethanethiol, 2-(3-(8-chloro-4-methyl-2-quinolyloxy)propyl)amino-, hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((3-(8-chloro-4-methyl-2-quinolyloxy)propyl)amino)ethyl) esterRefChem:340388DTXSID20961563Thiosulfuric acid hydrogen S-[2-[[3-[(8-chloro-4-methyl-2-quinolyl)oxy]propyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[3-[(8-chloro-4-methyl-2-quinolinyl)oxy]propyl]amino]ethyl] ester
Database identifiers
- CAS
41287-25-6- PubChem CID
- 218765
- DTXSID
DTXSID20961563- Nikkaji
- J49.718E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 475
Physicochemical properties
- Density
- 1.414 · 1.414±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
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Compound notes
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