Ethanethiol, 2-(4-(p-nitrophenoxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21208-82-2- Standard SMILES
O=[N+]([O-])c1ccc(OCCCCNCCSS(=O)(=O)O)cc1- InChIKey
ZCVXRVZBAKZWMU-UHFFFAOYSA-N- Molecular formula
- C12H18N2O6S2
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.06062865
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-nitrophenoxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-nitro-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(p-Nitrophenoxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C12H18N2O6S2
- Molecular weight
- 350.41
Names & synonyms
BRN 216820521208-82-2S-2-((4-(p-Nitrophenoxy)butyl)amino)ethyl thiosulfate2-((4-(p-Nitrophenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(p-nitrophenoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340448s-(2-{[4-(4-nitrophenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID009435492-[4-(p-Nitrophenoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(4-nitrophenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21208-82-2- PubChem CID
- 210266
- DTXSID
DTXSID00943549- Nikkaji
- J87.799I
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 412
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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