Ethanethiol, 2-(5-(6-bromo-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-05-2- Standard SMILES
O=S(=O)(O)SCCNCCCCCOc1cccc(Br)n1- InChIKey
CHCWSQPFKCUFSC-UHFFFAOYSA-N- Molecular formula
- C12H19BrN2O4S2
- Average molar mass
- 399.3 g/mol
- Monoisotopic mass
- 397.99696
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(6-bromo-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 2-bromo-6-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
- English name
- 2-[5-(6-Bromo-2-pyridyloxy)pentyl]aminoethanethiol sulfate
- Molecular formula
- C12H19BrN2O4S2
- Molecular weight
- 399.32
Names & synonyms
BRN 149193241287-05-2S-2-((5-(6-Bromo-2-pyridyloxy)pentyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(5-(6-bromo-2-pyridyloxy)pentyl)amino-Thiosulfuric acid, S-(2-((5-(6-bromo-2-pyridyloxy)pentyl)amino)ethyl) esterEthanethiol, 2-(5-(6-bromo-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)RefChem:3404882-[5-(6-Bromo-2-pyridyloxy)pentyl]aminoethanethiol sulfates-[2-({5-[(6-bromopyridin-2-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioateDTXSID50961556CHCWSQPFKCUFSC-UHFFFAOYSA-NEthanethiol, 2-(5-(6-bromo-2-pyridyloxy)pentyl)amino-, hydrogen sulfate
Show more names
Reaxys ID: 1491932Thiosulfuric acid (H2S2O3), S-[2-[[5-[(6-bromo-2-pyridinyl)oxy]pentyl]amino]ethyl] ester
Thiosulfuric acid 3-[2-[[5-[[6-bromo-2-pyridyl]oxy]pentyl]amino]ethylThiosulfuric acid, S-[2-[5-(6-bromo-2-pyridyloxy)pentylamino]ethyl] esterS-[2-((5-[(6-Bromo-2-pyridinyl)oxy]pentyl)amino)ethyl] hydrogen thiosulfate #
Database identifiers
- CAS
41287-05-2- PubChem CID
- 218747
- DTXSID
DTXSID50961556- Nikkaji
- J77.475H
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Density
- 1.517 · 1.517±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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