Basic information
- CAS
21220-90-6- Standard SMILES
CCC(CC)(CC)CNCCSS(=O)(=O)O- InChIKey
RQZMEDODERLGAL-UHFFFAOYSA-N- Molecular formula
- C10H23NO3S2
- Average molar mass
- 269.4 g/mol
- Monoisotopic mass
- 269.1119356
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2,2-diethylbutyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 3-ethyl-3-[(2-sulfosulfanylethylamino)methyl]pentane
- English name
- 2-(2,2-Diethylbutyl)aminoethanethiol sulfate
- Molecular formula
- C10H23NO3S2
- Molecular weight
- 269.42
Names & synonyms
BRN 305021821220-90-6S-2-((2,2-Diethylbutyl)amino)ethyl thiosulfate2-((2,2-Diethylbutyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(2,2-diethylbutyl)amino-, hydrogen sulfate (ester)RefChem:340333s-{2-[(2,2-diethylbutyl)amino]ethyl} hydrogen sulfurothioateDTXSID709435962-(2,2-Diethylbutyl)aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[(2,2-diethylbutyl)amino]ethyl] ester
Database identifiers
- CAS
21220-90-6- PubChem CID
- 210316
- DTXSID
DTXSID70943596- Nikkaji
- J87.737I
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Density
- 1.146 · 1.146±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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