Basic information
- CAS
21220-77-9- Standard SMILES
O=S(=O)(O)SCCNCCCCOc1ccc(C2CCCCC2)cc1- InChIKey
JJQPAXLGQXCSHZ-UHFFFAOYSA-N- Molecular formula
- C18H29NO4S2
- Average molar mass
- 387.6 g/mol
- Monoisotopic mass
- 387.15380041
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(p-cyclohexylphenoxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-cyclohexyl-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(p-Cyclohexylphenoxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C18H29NO4S2
- Molecular weight
- 387.56
Names & synonyms
21220-77-9Ethanethiol, 2-(4-(p-cyclohexylphenoxy)butyl)amino-, hydrogen sulfate (ester)DTXSID301754522-((4-(p-Cyclohexylphenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)S-2-((4-(p-Cyclohexylphenoxy)butyl)amino)ethyl thiosulfateRefChem:340437DTXCID1097943s-(2-{[4-(4-cyclohexylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(p-Cyclohexylphenoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(4-cyclohexylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21220-77-9- PubChem CID
- 210307
- DTXSID
DTXSID30175452- Nikkaji
- J77.522C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Density
- 1.216 · 1.216±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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