Ethanethiol, 2-(7-(5-iodo-2-pyridyloxy)heptyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-16-5- Standard SMILES
O=S(=O)(O)SCCNCCCCCCCOc1ccc(I)cn1- InChIKey
UMPSEGNTCDIXFF-UHFFFAOYSA-N- Molecular formula
- C14H23IN2O4S2
- Average molar mass
- 474.4 g/mol
- Monoisotopic mass
- 474.01439722
Names & identifiers
- Preferred name
- Ethanethiol, 2-(7-(5-iodo-2-pyridyloxy)heptyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-iodo-2-[7-(2-sulfosulfanylethylamino)heptoxy]pyridine
- English name
- Thiosulfuric acid hydrogen S-[2-[[7-[(5-iodo-2-pyridinyl)oxy]heptyl]amino]ethyl] ester
- Molecular formula
- C14H23IN2O4S2
- Molecular weight
- 474.38
Names & synonyms
41287-16-5Ethanethiol, 2-(7-(5-iodo-2-pyridyloxy)heptyl)amino-, hydrogen sulfate (ester)Ethanethiosulfuric acid, 2-(7-(5-iodo-2-pyridyloxy)heptyl)amino-DTXSID10194202S-2-((7-(5-Iodo-2-pyridyloxy)heptyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((7-(5-iodo-2-pyridyloxy)heptyl)amino)ethyl) esterRefChem:340513DTXCID80116693s-[2-({7-[(5-iodopyridin-2-yl)oxy]heptyl}amino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[[7-[(5-iodo-2-pyridinyl)oxy]heptyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[7-[(5-iodo-2-pyridinyl)oxy]heptyl]amino]ethyl] ester
Database identifiers
- CAS
41287-16-5- PubChem CID
- 218757
- DTXSID
DTXSID10194202- Nikkaji
- J49.752E
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 13
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 393
Physicochemical properties
- Density
- 1.57 · 1.570±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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