Ethanethiol, 2-(2-(o-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21224-83-9- Standard SMILES
CCC(CNCCSS(=O)(=O)O)Oc1ccccc1C- InChIKey
WUDGVUVPWGXQRV-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-(o-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methyl-2-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzene
- English name
- 2-[2-(o-Tolyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
S-2-((2-(o-Tolyloxy)butyl)amino)ethyl thiosulfate21224-83-92-((2-(o-Tolyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(2-(o-tolyloxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340347s-(2-{[2-(2-methylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID509436352-[2-(o-Tolyloxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-(2-methylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-83-9- PubChem CID
- 210378
- DTXSID
DTXSID50943635- Nikkaji
- J87.823E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 356
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Related reactions
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Compound notes
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