Basic information
- Standard SMILES
COc1ccc(CCCCNCCSS(=O)(=O)O)cc1- InChIKey
GVAQGXFHYGHMRN-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfate
- IUPAC
- 1-methoxy-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
- English name
- Ethanethiol, 2-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfate
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
21208-80-0S-2-((4-(p-Methoxyphenyl)butyl)amino)ethyl hydrogen thiosulfateEthanethiol, 2-(4-(p-methoxyphenyl)butyl)amino-, hydrogen thiosulfateThiosulfuric acid, S-2-((4-(p-methoxyphenyl)butyl)amino)ethyl esterRefChem:340445s-(2-{[4-(4-methoxyphenyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID409435482-[4-(p-Methoxyphenyl)butylamino]ethanethiol sulfateThiosulfuric acid hydrogen S-[2-[[4-(p-methoxyphenyl)butyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[4-(4-methoxyphenyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21208-80-0- PubChem CID
- 88821
- DTXSID
DTXSID40943548- Nikkaji
- J49.760F
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Density
- 1.26 · 1.260±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.407 · -4.407±0.30(predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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