Basic information
- Standard SMILES
CCCCCCCCCCCCNCCSS(=O)(=O)O- InChIKey
UBWNEPDEJMUZTC-UHFFFAOYSA-N- Molecular formula
- C14H31NO3S2
- Average molar mass
- 325.5 g/mol
- Monoisotopic mass
- 325.17453585
Names & identifiers
- Preferred name
- Ethanethiol, 2-dodecylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)dodecane
- English name
- Thiosulfuric acid hydrogen S-[2-(dodecylamino)ethyl] ester
- Molecular weight
- 325.53
Names & synonyms
Ethanethiol, 2-dodecylamino-, hydrogen sulfate (ester)BRN 23742352-Dodecylaminoethanethiol hydrogen sulfate (ester)929-40-8DTXSID30239184RefChem:340552DTXCID50161675s-[2-(dodecylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(dodecylamino)ethyl] ester
Database identifiers
- CAS
929-40-8- PubChem CID
- 70239
- DTXSID
DTXSID30239184- Nikkaji
- J49.744D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 15
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Density
- 1.082 · 1.082±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.
Linked notes
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