Ethanethiol, 2-(2-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
19143-04-5- Standard SMILES
CCC(CNCCSS(=O)(=O)O)Oc1ccc(OC)cc1- InChIKey
VAWKCKSEPXDHCO-UHFFFAOYSA-N- Molecular formula
- C13H21NO5S2
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.08611477
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-4-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzene
- English name
- Ethanethiol, 2-(2-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (es ter)
- Molecular formula
- C13H21NO5S2
- Molecular weight
- 335.44
Names & synonyms
19143-04-52-((2-(p-Methoxyphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((2-(p-Methoxyphenyloxy)butyl)amino)ethyl thiosulfateEthanethiol, 2-(2-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:3403481-methoxy-4-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzenes-(2-{[2-(4-methoxyphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID30940768Ethanethiol, 2-(2-(p-methoxyphenoxy)butyl)amino-, hydrogen sulfate (es ter)2-[2-(p-Methoxyphenoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-(4-methoxyphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
19143-04-5- PubChem CID
- 209063
- DTXSID
DTXSID30940768- Nikkaji
- J87.778F
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
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Related reactions
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Compound notes
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