Ethanethiol, 2-(2-(5-bromo-2-pyridyloxy)ethyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41286-92-4- Standard SMILES
O=S(=O)(O)SCCNCCOc1ccc(Br)cn1- InChIKey
NRJCXKSPPCEIAQ-UHFFFAOYSA-N- Molecular formula
- C9H13BrN2O4S2
- Average molar mass
- 357.2 g/mol
- Monoisotopic mass
- 355.950011
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-(5-bromo-2-pyridyloxy)ethyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-bromo-2-[2-(2-sulfosulfanylethylamino)ethoxy]pyridine
- English name
- 2-[2-(5-Bromo-2-pyridyloxy)ethyl]aminoethanethiol sulfate
- Molecular formula
- C9H13BrN2O4S2
- Molecular weight
- 357.24
Names & synonyms
BRN 148248641286-92-4S-2-((2-(5-Bromo-2-pyridyloxy)ethyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(2-(5-bromo-2-pyridyloxy)ethyl)amino-Ethanethiol, 2-(2-(5-bromo-2-pyridyloxy)ethyl)amino-, hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((2-(5-bromo-2-pyridyloxy)ethyl)amino)ethyl) esterRefChem:340340s-[2-({2-[(5-bromopyridin-2-yl)oxy]ethyl}amino)ethyl] hydrogen sulfurothioateDTXSID609615472-[2-(5-Bromo-2-pyridyloxy)ethyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-[(5-bromo-2-pyridinyl)oxy]ethyl]amino]ethyl] ester
Database identifiers
- CAS
41286-92-4- PubChem CID
- 218735
- DTXSID
DTXSID60961547- Nikkaji
- J77.471E
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Density
- 1.671 · 1.671±0.06 g/cm3(Predicted)
- pka
- -4.43 · -4.43±0.30(Predicted)
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Compound notes
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