Basic information
- Standard SMILES
O=S(=O)(O)SCCNCCc1ccccc1- InChIKey
OPXLJUFZIAHIOA-UHFFFAOYSA-N- Molecular formula
- C10H15NO3S2
- Average molar mass
- 261.4 g/mol
- Monoisotopic mass
- 261.04933534
Names & identifiers
- Preferred name
- Ethanethiol, 2-phenethylamino-, hydrogen sulfate (ester)
- IUPAC
- 2-(2-sulfosulfanylethylamino)ethylbenzene
- English name
- Thiosulfuric acid hydrogen S-[2-(phenethylamino)ethyl] ester
- Molecular formula
- C10H15NO3S2
- Molecular weight
- 261.36
Names & synonyms
953-22-0WR 2456BRN 27314472-Phenethylaminoethanethiol hydrogen sulfate (ester)Ethanethiol, 2-phenethylamino-, hydrogen sulfate (ester)Thiosulfuric acid, S-(2-(phenethylamino)ethyl) esterDTXSID30241803RefChem:340568DTXCID20164294S-{2-[(2-phenylethyl)amino]ethyl} hydrogen sulfurothioate2-Phenaethylamino-aethanthioschwefelsaeureThiosulfuric acid hydrogen S-[2-(phenethylamino)ethyl] ester
Show more names
Thiosulfuric acid (H2S2O3), S-[2-[(2-phenylethyl)amino]ethyl] ester
Database identifiers
- CAS
953-22-0- PubChem CID
- 70376
- DTXSID
DTXSID30241803- Nikkaji
- J49.783E
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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