Ethanethiol, 2-(4-(4-methylthio-m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21220-74-6- Standard SMILES
CSc1ccc(OCCCCNCCSS(=O)(=O)O)cc1C- InChIKey
LKVMDELNCVRXEO-UHFFFAOYSA-N- Molecular formula
- C14H23NO4S3
- Average molar mass
- 365.5 g/mol
- Monoisotopic mass
- 365.07892174
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(4-methylthio-m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 2-methyl-1-methylsulfanyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(4-Methylthio-m-tolyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H23NO4S3
- Molecular weight
- 365.53
Names & synonyms
21220-74-62-((4-(4-Methylthio-m-tolyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((4-(4-Methylthio-m-tolyloxy)butyl)amino)ethyl thiosulfateEthanethiol, 2-(4-(4-methylthio-m-tolyloxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340424s-[2-({4-[3-methyl-4-(methylsulfanyl)phenoxy]butyl}amino)ethyl] hydrogen sulfurothioateDTXSID809435872-[4-(4-Methylthio-m-tolyloxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-[3-methyl-4-(methylthio)phenoxy]butyl]amino]ethyl] ester
Database identifiers
- CAS
21220-74-6- PubChem CID
- 210304
- DTXSID
DTXSID80943587- Nikkaji
- J87.795F
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 386
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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