Basic information
- CAS
21209-10-9- Standard SMILES
CCC1CCC(CCCCNCCSS(=O)(=O)O)CC1- InChIKey
ASQXJBTYIVTVPP-UHFFFAOYSA-N- Molecular formula
- C14H29NO3S2
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.15888613
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(4-ethylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-ethyl-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane
- English name
- 2-[4-(4-Ethylcyclohexyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H29NO3S2
- Molecular weight
- 323.52
Names & synonyms
BRN 298399021209-10-9S-2-((4-(4-Ethylcyclohexyl)butyl)amino)ethyl thiosulfate2-((4-(4-Ethylcyclohexyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(4-ethylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340420s-(2-{[4-(4-ethylcyclohexyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID40943563Reaxys ID: 29839902-[4-(4-Ethylcyclohexyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(4-ethylcyclohexyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21209-10-9- PubChem CID
- 210286
- DTXSID
DTXSID40943563- Nikkaji
- J87.750F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Density
- 1.119 · 1.119±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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