Basic information
- CAS
19143-03-4- Standard SMILES
CCC(CNCCSS(=O)(=O)O)Oc1ccc(C)cc1- InChIKey
UMYBPPKHPCFENY-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-(p-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methyl-4-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzene
- English name
- 2-[2-(p-Tolyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
19143-03-42-((2-(p-Tolyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((2-(p-Tolyloxy)butyl)amino)ethyl thiosulfateEthanethiol, 2-(2-(p-tolyloxy)butyl)amino-, hydrogen sulfate (ester)RefChem:3403492-[2-(p-Tolyloxy)butyl]aminoethanethiol sulfate1-methyl-4-[1-(2-sulfosulfanylethylamino)butan-2-yloxy]benzenes-(2-{[2-(4-methylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID70940767Thiosulfuric acid (H2S2O3), S-[2-[[2-(4-methylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
19143-03-4- PubChem CID
- 209062
- DTXSID
DTXSID70940767- Nikkaji
- J87.824C
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- pka
- -4.42 · -4.42±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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