Basic information
- CAS
1921-42-2- Standard SMILES
CCCCCCNCCSS(=O)(=O)O- InChIKey
CXYFHCXKHPYNBO-UHFFFAOYSA-N- Molecular formula
- C8H19NO3S2
- Average molar mass
- 241.4 g/mol
- Monoisotopic mass
- 241.08063547
Names & identifiers
- Preferred name
- Ethanethiol, 2-hexylamino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)hexane
- English name
- Thiosulfuric acid hydrogen S-[2-(hexylamino)ethyl] ester
- Molecular formula
- C8H19NO3S2
- Molecular weight
- 241.37
Names & synonyms
1921-42-22-Hexylaminoethanethiol hydrogen sulfate (ester)BRN 2414286Ethanethiol, 2-hexylamino-, hydrogen sulfate (ester)RefChem:3405581-(2-sulfosulfanylethylamino)hexanes-[2-(hexylamino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-(hexylamino)ethyl] esterDTXSID40940855
Database identifiers
- CAS
1921-42-2- PubChem CID
- 74717
- DTXSID
DTXSID40940855- Nikkaji
- J49.751G
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Density
- 1.195 · 1.195±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.406 · -4.406±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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