Ethanethiol, 2-(3-(5-bromo-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)
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Basic information
- CAS
41286-94-6- Standard SMILES
O=S(=O)(O)SCCNCCCOc1ccc(Br)cn1- InChIKey
GDNKUULIIOQEJQ-UHFFFAOYSA-N- Molecular formula
- C10H15BrN2O4S2
- Average molar mass
- 371.3 g/mol
- Monoisotopic mass
- 369.96566106
Names & identifiers
- Preferred name
- Ethanethiol, 2-(3-(5-bromo-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-bromo-2-[3-(2-sulfosulfanylethylamino)propoxy]pyridine
- English name
- 2-[3-(5-Bromo-2-pyridyloxy)propyl]aminoethanethiol sulfate
- Molecular formula
- C10H15BrN2O4S2
- Molecular weight
- 371.27
Names & synonyms
BRN 148638341286-94-6Ethanethiosulfuric acid, 2-(3-(5-bromo-2-pyridyloxy)propyl)amino-S-2-((3-(5-Bromo-2-pyridyloxy)propyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((3-(5-bromo-2-pyridyloxy)propyl)amino)ethyl) esterEthanethiol, 2-(3-(5-bromo-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)RefChem:340383s-[2-({3-[(5-bromopyridin-2-yl)oxy]propyl}amino)ethyl] hydrogen sulfurothioateDTXSID809615492-[3-(5-Bromo-2-pyridyloxy)propyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[3-[(5-bromo-2-pyridinyl)oxy]propyl]amino]ethyl] ester
Database identifiers
- CAS
41286-94-6- PubChem CID
- 218737
- DTXSID
DTXSID80961549- Nikkaji
- J77.476F
Properties
Computed structural propertiesFilling in
- XLogP
- -1.2
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Density
- 1.612 · 1.612±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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