Basic information
- CAS
929-39-5- Standard SMILES
CCCCCCCCCCCNCCSS(=O)(=O)O- InChIKey
AUEJBFDAJLTUHB-UHFFFAOYSA-N- Molecular formula
- C13H29NO3S2
- Average molar mass
- 311.5 g/mol
- Monoisotopic mass
- 311.15888579
Names & identifiers
- Preferred name
- Ethanethiol, 2-undecylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)undecane
- English name
- Thiosulfuric acid hydrogen S-[2-(undecylamino)ethyl] ester
- Molecular formula
- C13H29NO3S2
- Molecular weight
- 311.51
Names & synonyms
Ethanethiol, 2-undecylamino-, hydrogen sulfate (ester)BRN 23731922-Undecylaminoethanethiol hydrogen sulfate (ester)929-39-5DTXSID70239183RefChem:340576DTXCID90161674s-[2-(undecylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(undecylamino)ethyl] ester
Database identifiers
- CAS
929-39-5- PubChem CID
- 70238
- DTXSID
DTXSID70239183- Nikkaji
- J49.809B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 14
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Density
- 1.095 · 1.095±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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