Basic information
- CAS
21220-70-2- Standard SMILES
Cc1ccc(OCCCCNCCSS(=O)(=O)O)cc1C- InChIKey
GSRBCJMGWZTHLA-UHFFFAOYSA-N- Molecular formula
- C14H23NO4S2
- Average molar mass
- 333.5 g/mol
- Monoisotopic mass
- 333.10685022
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(3,4-xylyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1,2-dimethyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(3,4-Xylyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H23NO4S2
- Molecular weight
- 333.47
Names & synonyms
WR 334321220-70-2BRN 2149184S-2-((4-(3,4-Xylyloxy)butyl)amino)ethyl thiosulfate2-((4-(3,4-Xylyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(3,4-xylyloxy)butyl)amino-, hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(3,4-xylyloxy)butyl)amino)ethyl) esterRefChem:340415s-(2-{[4-(3,4-dimethylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID009435842-[4-(3,4-Xylyloxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(3,4-dimethylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21220-70-2- PubChem CID
- 210302
- DTXSID
DTXSID00943584- Nikkaji
- J87.839A
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Density
- 1.235 · 1.235±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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