Basic information
- CAS
929-47-5- Standard SMILES
CCCCCCCCCCCCCCCCCCNCCSS(=O)(=O)O- InChIKey
ZPIZOEMTEYVDGD-UHFFFAOYSA-N- Molecular formula
- C20H43NO3S2
- Average molar mass
- 409.7 g/mol
- Monoisotopic mass
- 409.26843624
Names & identifiers
- Preferred name
- Ethanethiol, 2-octadecylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)octadecane
- English name
- Thiosulfuric acid hydrogen S-[2-(octadecylamino)ethyl] ester
- Molecular weight
- 409.69
Names & synonyms
929-47-5WR 2362BRN 23855632-Octadecylaminoethanethiol hydrogen sulfate (ester)Thiosulfuric acid, S-(2-(octadecylamino)ethyl) esterEthanethiol, 2-octadecylamino-, hydrogen sulfate (ester)RefChem:340563s-[2-(octadecylamino)ethyl] hydrogen sulfurothioateDTXSID70918906Thiosulfuric acid hydrogen S-[2-(octadecylamino)ethyl] esterThiosulfuric acid (H2S2O3), S-[2-(octadecylamino)ethyl] ester
Database identifiers
- CAS
929-47-5- PubChem CID
- 70245
- DTXSID
DTXSID70918906- Nikkaji
- J49.778I
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 21
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Density
- 1.024 · 1.024±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- pka
- -4.41 · -4.41±0.30(predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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