Ethanethiol, 2-((4-cyclohexylhexyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
21209-13-2- Standard SMILES
CC[C@@H](CCCNCCOS(=O)(O)=S)C1CCCCC1- InChIKey
AWFWHVOKYNWVOU-ZDUSSCGKSA-N- Molecular formula
- C14H29NO3S2
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.15888613
Names & identifiers
- Preferred name
- Ethanethiol, 2-((4-cyclohexylhexyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- (4S)-4-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)hexan-1-amine
- English name
- 2-[(4-Cyclohexylhexyl)amino]ethanethiol sulfate
- Molecular formula
- C14H29NO3S2
- Molecular weight
- 323.52
Names & synonyms
Ethanethiol, 2-((4-cyclohexylhexyl)amino)-, hydrogen sulfate (ester)21209-13-2S-2-(((4-Cyclohexyl-4-ethyl)butyl)amino)ethyl thiosulfate2-(((4-Cyclohexyl-4-ethyl)butyl)amino)ethanethiol hydrogen sulfate (ester)RefChem:340305o-(2-{[(4s)-4-cyclohexylhexyl]amino}ethyl) hydrogen sulfurothioateDTXSID20943566O-{2-[(4-Cyclohexylhexyl)amino]ethyl} hydrogen sulfurothioate2-[(4-Cyclohexylhexyl)amino]ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[(4-cyclohexylhexyl)amino]ethyl] ester
Database identifiers
- CAS
21209-13-2- PubChem CID
- 210289
- DTXSID
DTXSID20943566
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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