Basic information
- CAS
21224-59-9- Standard SMILES
Cc1ccc(C)c(CCCCNCCSS(=O)(=O)O)c1- InChIKey
PVKPYRBMWORZPU-UHFFFAOYSA-N- Molecular formula
- C14H23NO3S2
- Average molar mass
- 317.5 g/mol
- Monoisotopic mass
- 317.1119356
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(2,5-xylyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1,4-dimethyl-2-[4-(2-sulfosulfanylethylamino)butyl]benzene
- English name
- 2-[4-(2,5-Xylyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H23NO3S2
- Molecular weight
- 317.47
Names & synonyms
21224-59-9S-2-((4-(2,5-Xylyl)butyl)amino)ethyl thiosulfate2-((4-(2,5-Xylyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(2,5-xylyl)butyl)amino)ethyl) esterEthanethiol, 2-(4-(2,5-xylyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340410s-(2-{[4-(2,5-dimethylphenyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID309436182-[4-(2,5-Xylyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(2,5-dimethylphenyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-59-9- PubChem CID
- 210359
- DTXSID
DTXSID30943618- Nikkaji
- J87.835I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Density
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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