Ethanethiol, 2-(bis(4-(p-methoxyphenoxy)butyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
21220-83-7- Standard SMILES
COc1ccc(OCCCCN(CCCCOc2ccc(OC)cc2)CCSS(=O)(=O)O)cc1- InChIKey
UNQUFOFUZSLDCK-UHFFFAOYSA-N- Molecular formula
- C24H35NO7S2
- Average molar mass
- 513.7 g/mol
- Monoisotopic mass
- 513.18549446
Names & identifiers
- Preferred name
- Ethanethiol, 2-(bis(4-(p-methoxyphenoxy)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-4-[4-[4-(4-methoxyphenoxy)butyl-(2-sulfosulfanylethyl)amino]butoxy]benzene
- English name
- 2-[Bis[4-(p-methoxyphenoxy)butyl]amino]ethanethiol sulfate
- Molecular formula
- C24H35NO7S2
- Molecular weight
- 513.67
Names & synonyms
21220-83-7S-2-(Bis(4-(p-methoxyphenoxy)butyl)amino)ethyl thiosulfate2-(Bis(4-(p-methoxyphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(bis(4-(p-methoxyphenoxy)butyl)amino)-, hydrogen sulfate (ester)RefChem:340526s-(2-{bis[4-(4-methoxyphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID309435922-[Bis[4-(p-methoxyphenoxy)butyl]amino]ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[bis[4-(4-methoxyphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21220-83-7- PubChem CID
- 210311
- DTXSID
DTXSID30943592- Nikkaji
- J77.466I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
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Compound notes
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