Ethanethiol, 2-(4-phenylbutyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
23464-46-2- Standard SMILES
O=S(=O)(O)SCCNCCCCc1ccccc1- InChIKey
LBAPNIABYOOWDN-UHFFFAOYSA-N- Molecular formula
- C12H19NO3S2
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.08063582
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-phenylbutyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-(2-sulfosulfanylethylamino)butylbenzene
- English name
- Thiosulfuric acid S-[2-[(4-phenylbutyl)amino]ethyl] ester
- Molecular formula
- C12H19NO3S2
- Molecular weight
- 289.41
Names & synonyms
23464-46-24-(2-sulfosulfanylethylamino)butylbenzeneEthanethiol, 2-(4-phenylbutyl)amino-, hydrogen sulfate (ester)NSC-3391416E9N4ESU2MDTXSID00178016WR-2754RefChem:1084387DTXCID30100507Thiosulfuric acid (H2S2O3), S-[2-[(4-phenylbutyl)amino]ethyl] esterNSC 339141WR 2754
Show more names
Thiosulfuric acid S-[2-[(4-phenylbutyl)amino]ethyl] ester
BRN 28637942-(4-Phenylbutyl)aminoethanethiol hydrogen sulfate (ester)Thiosulfuric acid (H2S2O3), S-(2-((4-phenylbutyl)amino)ethyl) esters-{2-[(4-phenylbutyl)amino]ethyl} hydrogen sulfurothioateEthanethiol, 2-((4-phenylbutyl)amino)-, hydrogen sulfate (ester)Ethanethiol, 2-((4-phenylbutyl)amino)-,hydrogen sulfate (ester)Ethanethiol,hydrogen sulfate (ester)NSC339141
Database identifiers
- CAS
23464-46-2- PubChem CID
- 90110
- DTXSID
DTXSID00178016- UNII
- 6E9N4ESU2M
- Nikkaji
- J53.959G
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- FDA UNII
- 6 E9N4ESU2M · 6E9N4ESU2M
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Related reactions
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Compound notes
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