Basic information
- CAS
1085-52-5- Standard SMILES
O=S(=O)(O)SCCNCCOc1ccccc1- InChIKey
CRSNGJNHERUXSD-UHFFFAOYSA-N- Molecular formula
- C10H15NO4S2
- Average molar mass
- 277.4 g/mol
- Monoisotopic mass
- 277.04424996
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-phenoxyethyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 2-(2-sulfosulfanylethylamino)ethoxybenzene
- English name
- Thiosulfuric acid hydrogen S-[2-[(2-phenoxyethyl)amino]ethyl] ester
- Molecular formula
- C10H15NO4S2
- Molecular weight
- 277.36
Names & synonyms
1085-52-5BRN 25372002-(2-Phenoxyethyl)aminoethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(2-phenoxyethyl)amino-, hydrogen sulfate (ester)DTXSID60148573RefChem:340365DTXCID30710642-(2-sulfosulfanylethylamino)ethoxybenzenes-{2-[(2-phenoxyethyl)amino]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[(2-phenoxyethyl)amino]ethyl] ester
Database identifiers
- CAS
1085-52-5- PubChem CID
- 70663
- DTXSID
DTXSID60148573- Nikkaji
- J49.785A
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Melting point
- 190 °C · 190 °C
- Density
- 1.358 · 1.358±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.424 · -4.424±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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