Basic information
- CAS
25350-46-3- Standard SMILES
O=S(=O)(O)SCCNCCCCCc1ccccc1- InChIKey
WIOLAWBMDVBVDE-UHFFFAOYSA-N- Molecular formula
- C13H21NO3S2
- Average molar mass
- 303.4 g/mol
- Monoisotopic mass
- 303.09628553
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-phenylpentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-(2-sulfosulfanylethylamino)pentylbenzene
- English name
- Thiosulfuric acid hydrogen S-[2-[(5-phenylpentyl)amino]ethyl] ester
- Molecular formula
- C13H21NO3S2
- Molecular weight
- 303.44
Names & synonyms
25350-46-3WR 3427BRN 28687692-(5-Phenylpentyl)aminoethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(5-phenylpentyl)amino-, hydrogen sulfate (ester)RefChem:340499Thiosulfuric acid, (H2S2O3), S-(2-((5-phenylpentyl)amino)ethyl) ester (8CI,9CI)s-{2-[(5-phenylpentyl)amino]ethyl} hydrogen sulfurothioateDTXSID80948193Thiosulfuric acid, (H2S2O3), S-(2-((5-phenylpentyl)amino)ethyl) esterThiosulfuric acid hydrogen S-[2-[(5-phenylpentyl)amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(5-phenylpentyl)amino]ethyl] ester
Database identifiers
- CAS
25350-46-3- PubChem CID
- 91418
- DTXSID
DTXSID80948193- Nikkaji
- J49.789D
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Density
- 1.233 · 1.233±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.406 · -4.406±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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