Basic information
- CAS
1921-43-3- Standard SMILES
CCCCCCCCNCCSS(=O)(=O)O- InChIKey
RJSHVMXWGMYEBO-UHFFFAOYSA-N- Molecular formula
- C10H23NO3S2
- Average molar mass
- 269.4 g/mol
- Monoisotopic mass
- 269.1119356
Names & identifiers
- Preferred name
- Ethanethiol, 2-octylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)octane
- English name
- Thiosulfuric acid hydrogen S-[2-(octylamino)ethyl] ester
- Molecular formula
- C10H23NO3S2
- Molecular weight
- 269.43
Names & synonyms
1921-43-32-Octylaminoethanethiol hydrogen sulfate (ester)BRN 2366092Ethanethiol, 2-octylamino-, hydrogen sulfate (ester)RefChem:3405641-(2-sulfosulfanylethylamino)octanes-[2-(octylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(octylamino)ethyl] esterDTXSID00940856Thiosulfuric acid (H2S2O3), S-[2-(octylamino)ethyl] ester
Database identifiers
- CAS
1921-43-3- PubChem CID
- 74718
- DTXSID
DTXSID00940856- Nikkaji
- J49.779G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Density
- 1.147 · 1.147±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.405 · -4.405±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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