Ethanethiol, 2-(2-phenylbutyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
27976-19-8- Standard SMILES
CCC(CNCCSS(=O)(=O)O)c1ccccc1- InChIKey
VLILKLKOJKTCAA-UHFFFAOYSA-N- Molecular formula
- C12H19NO3S2
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.08063582
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-phenylbutyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-(2-sulfosulfanylethylamino)butan-2-ylbenzene
- English name
- Thiosulfuric acid hydrogen S-[2-[(2-phenylbutyl)amino]ethyl] ester
- Molecular formula
- C12H19NO3S2
- Molecular weight
- 289.41
Names & synonyms
2-(2-Phenylbutyl)aminoethanethiol hydrogen sulfate (ester)BRN 286212827976-19-8Ethanethiol, 2-(2-phenylbutyl)amino-, hydrogen sulfate (ester)RefChem:340366s-{2-[(2-phenylbutyl)amino]ethyl} hydrogen sulfurothioateDTXSID40950671Thiosulfuric acid hydrogen S-[2-[(2-phenylbutyl)amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(2-phenylbutyl)amino]ethyl] ester
Database identifiers
- CAS
27976-19-8- PubChem CID
- 119772
- DTXSID
DTXSID40950671- Nikkaji
- J49.787H
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 308
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…