Basic information
- CAS
21209-24-5- Standard SMILES
O=S(=O)(O)SCCNCCCCOC1CCCCC1- InChIKey
FJHHAJOCIUIFJP-UHFFFAOYSA-N- Molecular formula
- C12H25NO4S2
- Average molar mass
- 311.5 g/mol
- Monoisotopic mass
- 311.12250028
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-(cyclohexyloxy)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 4-(2-sulfosulfanylethylamino)butoxycyclohexane
- English name
- 2-[[4-(Cyclohexyloxy)butyl]amino]ethanethiol sulfate
- Molecular formula
- C12H25NO4S2
- Molecular weight
- 311.46
Names & synonyms
BRN 198688021209-24-5S-2-(((4-Cyclohexyloxy)butyl)amino)ethyl thiosulfate2-(((4-Cyclohexyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-((4-(cyclohexyloxy)butyl)amino)-, hydrogen sulfate (ester)RefChem:340294s-(2-{[4-(cyclohexyloxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID309435722-[[4-(Cyclohexyloxy)butyl]amino]ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(cyclohexyloxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21209-24-5- PubChem CID
- 210296
- DTXSID
DTXSID30943572- Nikkaji
- J77.513D
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Density
- 1.22 · 1.22±0.1 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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