Ethanethiol, 2-((2-cyclopentylbutyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
21208-94-6- Standard SMILES
CC[C@H](CNCCOS(=O)(O)=S)C1CCCC1- InChIKey
SEBZMEGIAVOMEZ-SNVBAGLBSA-N- Molecular formula
- C11H23NO3S2
- Average molar mass
- 281.4 g/mol
- Monoisotopic mass
- 281.11193594
Names & identifiers
- Preferred name
- Ethanethiol, 2-((2-cyclopentylbutyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- (2S)-2-cyclopentyl-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
- English name
- Thiosulfuric acid hydrogen S-[2-[(2-cyclopentylbutyl)amino]ethyl] ester
- Molecular formula
- C11H23NO3S2
- Molecular weight
- 281.44
Names & synonyms
21208-94-6S-2-((2-Cyclopentylbutyl)amino)ethyl thiosulfate2-((2-Cyclopentylbutyl)amino)ethanethiol, hydrogen sulfate (ester)Ethanethiol, 2-((2-cyclopentylbutyl)amino)-, hydrogen sulfate (ester)RefChem:340268o-(2-{[(2s)-2-cyclopentylbutyl]amino}ethyl) hydrogen sulfurothioateDTXSID50943554O-{2-[(2-Cyclopentylbutyl)amino]ethyl} hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[(2-cyclopentylbutyl)amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[(2-cyclopentylbutyl)amino]ethyl] ester
Database identifiers
- CAS
21208-94-6- PubChem CID
- 210273
- DTXSID
DTXSID50943554
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Density
- 1.214 · 1.214±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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