Basic information
- Standard SMILES
CCCCCCCCCCCCCCCCNCCSS(=O)(=O)O- InChIKey
NDCVPWSONNZYKP-UHFFFAOYSA-N- Molecular formula
- C18H39NO3S2
- Average molar mass
- 381.6 g/mol
- Monoisotopic mass
- 381.23713611
Names & identifiers
- Preferred name
- Ethanethiol, 2-hexadecylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)hexadecane
- English name
- Thiosulfuric acid hydrogen S-[2-(hexadecylamino)ethyl] ester
- Molecular formula
- C18H39NO3S2
- Molecular weight
- 381.64
Names & synonyms
Ethanethiol, 2-hexadecylamino-, hydrogen sulfate (ester)BRN 23821582-Hexadecylaminoethanethiol hydrogen sulfate (ester)929-45-3DTXSID10239187RefChem:340556DTXCID30161678s-[2-(hexadecylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(hexadecylamino)ethyl] esterThiosulfuric acid (H2S2O3), S-[2-(hexadecylamino)ethyl] ester
Database identifiers
- CAS
929-45-3- PubChem CID
- 70243
- DTXSID
DTXSID10239187- Nikkaji
- J49.750I
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 19
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Density
- 1.039 · 1.039±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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