Ethanethiol, 2-(1-hydroxy-2-octyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21220-92-8- Standard SMILES
CCCCCCC(CO)NCCSS(=O)(=O)O- InChIKey
QJCJELMPWZPTKK-UHFFFAOYSA-N- Molecular formula
- C10H23NO4S2
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.10685056
Names & identifiers
- Preferred name
- Ethanethiol, 2-(1-hydroxy-2-octyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-hydroxy-2-(2-sulfosulfanylethylamino)octane
Names & synonyms
BRN 3052857S-2-(((1-Hydroxymethyl)heptyl)amino)ethyl thiosulfate21220-92-82-((1-Hydroxy-2-octyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(1-hydroxy-2-octyl)amino-, hydrogen sulfate (ester)RefChem:340327s-{2-[(1-hydroxyoctan-2-yl)amino]ethyl} hydrogen sulfurothioateDTXSID90943598
Database identifiers
- CAS
21220-92-8- PubChem CID
- 210333
- DTXSID
DTXSID90943598
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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