Ethanethiol, 2-(4-(p-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
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Basic information
- CAS
21224-81-7- Standard SMILES
Cc1ccc(OCCCCNCCSS(=O)(=O)O)cc1- InChIKey
ZLMDYHRLVXTSIW-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(p-Tolyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
WR 312121224-81-7BRN 2141435Ethanethiol, 2-(4-(p-tolyloxy)butyl)amino-, hydrogen sulfate (ester)DTXSID60175465S-2-((4-(p-Tolyloxy)butyl)amino)ethyl thiosulfate2-((4-(p-Tolyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(p-tolyloxy)butyl)amino)ethyl) esterRefChem:340450DTXCID0097956s-(2-{[4-(4-methylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(p-Tolyloxy)butyl]aminoethanethiol sulfate
Show more names
Thiosulfuric acid (H2S2O3), S-[2-[[4-(4-methylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-81-7- PubChem CID
- 210377
- DTXSID
DTXSID60175465- Nikkaji
- J87.827H
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Density
- 1.2857 · 1.2857 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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