Basic information
- CAS
41287-13-2- Standard SMILES
O=S(=O)(O)SCCNCCCCCCOc1ccc(Br)cn1- InChIKey
ROAKRDRZFFSRSF-UHFFFAOYSA-N- Molecular formula
- C13H21BrN2O4S2
- Average molar mass
- 413.4 g/mol
- Monoisotopic mass
- 412.01261125
Names & identifiers
- Preferred name
- Ethanethiol, 2-(6-(5-bromo-2-pyridyloxy)hexyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-bromo-2-[6-(2-sulfosulfanylethylamino)hexoxy]pyridine
- English name
- 2-[6-(5-Bromo-2-pyridyloxy)hexyl]aminoethanethiol sulfate
- Molecular formula
- C13H21BrN2O4S2
- Molecular weight
- 413.35
Names & synonyms
BRN 149870341287-13-2Ethanethiol, 2-(6-(5-bromo-2-pyridyloxy)hexyl)amino-, hydrogen sulfate (ester)DTXSID40194199Ethanethiosulfuric acid, 2-(6-(5-bromo-2-pyridyloxy)hexyl)amino-S-2-((6-(5-Bromo-2-pyridyloxy)hexyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((6-(5-bromo-2-pyridyloxy)hexyl)amino)ethyl) esterRefChem:340505DTXCID00116690s-[2-({6-[(5-bromopyridin-2-yl)oxy]hexyl}amino)ethyl] hydrogen sulfurothioateReaxys ID: 14987032-[6-(5-Bromo-2-pyridyloxy)hexyl]aminoethanethiol sulfate
Show more names
Thiosulfuric acid (H2S2O3), S-[2-[[6-[(5-bromo-2-pyridinyl)oxy]hexyl]amino]ethyl] ester
Database identifiers
- CAS
41287-13-2
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Density
- 1.477 · 1.477±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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