Basic information
- CAS
21209-05-2- Standard SMILES
CCC[C@H](CNCCOS(=O)(O)=S)C1CCCCC1- InChIKey
TYXDXWWCAXNOHZ-CYBMUJFWSA-N- Molecular formula
- C13H27NO3S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.14323607
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-cyclohexylpentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- (2S)-2-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)pentan-1-amine
- English name
- 2-(2-Cyclohexylpentyl)aminoethanethiol sulfate
- Molecular formula
- C13H27NO3S2
- Molecular weight
- 309.49
Names & synonyms
BRN 2981481S-2-((2-Cyclohexylpentyl)amino)ethyl thiosulfate21209-05-22-((2-Cyclohexylpentyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(2-cyclohexylpentyl)amino-, hydrogen sulfate (ester)RefChem:340357o-(2-{[(2s)-2-cyclohexylpentyl]amino}ethyl) hydrogen sulfurothioateDTXSID50943559O-{2-[(2-Cyclohexylpentyl)amino]ethyl} hydrogen sulfurothioate2-(2-Cyclohexylpentyl)aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[(2-cyclohexylpentyl)amino]ethyl] ester
Database identifiers
- CAS
21209-05-2- PubChem CID
- 210281
- DTXSID
DTXSID50943559
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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