Basic information
- CAS
956-74-1- Standard SMILES
O=S(=O)(O)SCCNCCCc1ccccc1- InChIKey
XENUZQKXLSDMDY-UHFFFAOYSA-N- Molecular formula
- C11H17NO3S2
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.0649854
Names & identifiers
- Preferred name
- Ethanethiol, 2-((3-phenylpropyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 3-(2-sulfosulfanylethylamino)propylbenzene
- English name
- Thiosulfuric acid hydrogen S-[2-[(3-phenylpropyl)amino]ethyl] ester
- Molecular formula
- C11H17NO3S2
- Molecular weight
- 275.39
Names & synonyms
BRN 2657000956-74-12-((3-Phenylpropyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-((3-phenylpropyl)amino)-, hydrogen sulfate (ester)RefChem:340278DTXSID60914917S-{2-[(3-Phenylpropyl)amino]ethyl} hydrogen sulfurothioate2-Phenylpropylamino-aethanthioschwefelsaeureThiosulfuric acid hydrogen S-[2-[(3-phenylpropyl)amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(3-phenylpropyl)amino]ethyl] ester
Database identifiers
- CAS
956-74-1- PubChem CID
- 70392
- DTXSID
DTXSID60914917- Nikkaji
- J49.790H
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 173 · 173-174 °C
- Density
- 1.292 · 1.292±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.
Compound notes
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