Ethanethiol, 2-(3-(5-nitro-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41286-98-0- Standard SMILES
O=[N+]([O-])c1ccc(OCCCNCCSS(=O)(=O)O)nc1- InChIKey
SBQYWGXLAKUAKB-UHFFFAOYSA-N- Molecular formula
- C10H15N3O6S2
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.04022755
Names & identifiers
- Preferred name
- Ethanethiol, 2-(3-(5-nitro-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-nitro-2-[3-(2-sulfosulfanylethylamino)propoxy]pyridine
- English name
- 2-[3-(5-Nitro-2-pyridyloxy)propyl]aminoethanethiol sulfate
- Molecular formula
- C10H15N3O6S2
- Molecular weight
- 337.37
Names & synonyms
BRN 149930141286-98-0S-2-((3-(5-Nitro-2-pyridyloxy)propyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(3-(5-nitro-2-pyridyloxy)propyl)amino-Thiosulfuric acid, S-(2-((3-(5-nitro-2-pyridyloxy)propyl)amino)ethyl) esterEthanethiol, 2-(3-(5-nitro-2-pyridyloxy)propyl)amino-, hydrogen sulfate (ester)RefChem:340385s-[2-({3-[(5-nitropyridin-2-yl)oxy]propyl}amino)ethyl] hydrogen sulfurothioateDTXSID509615512-[3-(5-Nitro-2-pyridyloxy)propyl]aminoethanethiol sulfateReaxys ID: 1499301Thiosulfuric acid (H2S2O3), S-[2-[[3-[(5-nitro-2-pyridinyl)oxy]propyl]amino]ethyl] ester
Database identifiers
- CAS
41286-98-0- PubChem CID
- 218741
- DTXSID
DTXSID50961551- Nikkaji
- J87.802B
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Density
- 1.493 · 1.493±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
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Compound notes
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