Basic information
- CAS
21224-55-5- Standard SMILES
COc1cccc(CCCCNCCSS(=O)(=O)O)c1- InChIKey
AZQFTMQJWDIQNZ-UHFFFAOYSA-N- Molecular formula
- C13H21NO4S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.09120015
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(m-methoxyphenyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-methoxy-3-[4-(2-sulfosulfanylethylamino)butyl]benzene
- English name
- 2-[4-(m-Methoxyphenyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H21NO4S2
- Molecular weight
- 319.44
Names & synonyms
21224-55-5S-2-((4-(m-Methoxyphenyl)butyl)amino)ethyl thiosulfate2-((4-(m-Methoxyphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(m-methoxyphenyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340433s-(2-{[4-(3-methoxyphenyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID50943615S-(2-{[4-(3-methoxyphenyl)butyl]amino}ethyl) hydrogen thiosulfate2-[4-(m-Methoxyphenyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(3-methoxyphenyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-55-5- PubChem CID
- 210355
- DTXSID
DTXSID50943615- Nikkaji
- J87.782D
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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