Basic information
- CAS
21224-46-4- Standard SMILES
O=S(=O)(O)SCCNCCCCCC1CCCCCCC1- InChIKey
XSQXZMAAAROSMX-UHFFFAOYSA-N- Molecular formula
- C15H31NO3S2
- Average molar mass
- 337.5 g/mol
- Monoisotopic mass
- 337.17453585
Names & identifiers
- Preferred name
- Ethanethiol, 2-((5-cyclooctyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-(2-sulfosulfanylethylamino)pentylcyclooctane
- English name
- 2-(5-Cyclooctyloxypentyl)aminoethanethiol sulfate
- Molecular formula
- C15H31NO4S2
- Molecular weight
- 353.54
Names & synonyms
BRN 1995727S-2-(((5-Cyclooctyloxy)pentyl)amino)ethyl thiosulfate21224-46-42-(((5-Cyclooctyloxy)pentyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-((5-cyclooctyloxy)pentyl)amino-, hydrogen sulfate (ester)RefChem:340313s-{2-[(5-cyclooctylpentyl)amino]ethyl} hydrogen sulfurothioateDTXSID809436082-(5-Cyclooctyloxypentyl)aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[5-(cyclooctyloxy)pentyl]amino]ethyl] ester
Database identifiers
- CAS
21224-46-4- PubChem CID
- 210347
- DTXSID
DTXSID80943608
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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