Ethanethiol, 2-(9-methoxynonyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21220-94-0- Standard SMILES
COCCCCCCCCCNCCSS(=O)(=O)O- InChIKey
NNGKOQQUMCANGC-UHFFFAOYSA-N- Molecular formula
- C12H27NO4S2
- Average molar mass
- 313.5 g/mol
- Monoisotopic mass
- 313.13815034
Names & identifiers
- Preferred name
- Ethanethiol, 2-(9-methoxynonyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-9-(2-sulfosulfanylethylamino)nonane
- English name
- 2-(9-Methoxynonyl)aminoethanethiol sulfate
- Molecular formula
- C12H27NO4S2
- Molecular weight
- 313.48
Names & synonyms
BRN 305507221220-94-0S-2-((9-Methoxynonyl)amino)ethyl thiosulfateThiosulfuric acid, S-(2-((9-methoxynonyl)amino)ethyl) ester2-((9-Methoxynonyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(9-methoxynonyl)amino-, hydrogen sulfate (ester)RefChem:340523s-{2-[(9-methoxynonyl)amino]ethyl} hydrogen sulfurothioateDTXSID009436002-(9-Methoxynonyl)aminoethanethiol sulfateThioschwefelsaeure-S--esterThiosulfuric acid (H2S2O3), S-[2-[(9-methoxynonyl)amino]ethyl] ester
Database identifiers
- CAS
21220-94-0- PubChem CID
- 210335
- DTXSID
DTXSID00943600- Nikkaji
- J87.776J
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 278
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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