Basic information
- CAS
21224-86-2- Standard SMILES
COc1ccc(OCCCCNCCSS(=O)(=O)O)cc1- InChIKey
ITIHKDXKSDQGGZ-UHFFFAOYSA-N- Molecular formula
- C13H21NO5S2
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.08611512
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(p-Methoxyphenoxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO5S2
- Molecular weight
- 335.44
Names & synonyms
BRN 215453421224-86-2S-2-((4-(p-Methoxyphenyloxy)butyl)amino)ethyl thiosulfate2-((4-(p-Methoxyphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340443s-(2-{[4-(4-methoxyphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID709436372-[4-(p-Methoxyphenoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(4-methoxyphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-86-2- PubChem CID
- 210380
- DTXSID
DTXSID70943637- Nikkaji
- J87.779D
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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