Ethanethiol, 2-((2-(cyclohexylmethyl)butyl)amino)-, hydrogen sulfate (ester)
Basic information
- CAS
21226-93-7- Standard SMILES
CCC(CNCCSS(=O)(=O)O)CC1CCCCC1- InChIKey
KBTVMPWXJKHHSV-UHFFFAOYSA-N- Molecular formula
- C13H27NO3S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.14323572
Names & identifiers
- Preferred name
- Ethanethiol, 2-((2-(cyclohexylmethyl)butyl)amino)-, hydrogen sulfate (ester)
- IUPAC
- 2-[(2-sulfosulfanylethylamino)methyl]butylcyclohexane
- English name
- 2-[[2-(Cyclohexylmethyl)butyl]amino]ethanethiol sulfate
- Molecular formula
- C13H27NO3S2
- Molecular weight
- 309.49
Names & synonyms
BRN 198120821226-93-7S-2-(((3-Cyclohexyl-2-ethyl)propyl)amino)ethyl thiosulfate2-(((3-Cyclohexyl-2-ethyl)propyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-((2-(cyclohexylmethyl)butyl)amino)-, hydrogen sulfate (ester)RefChem:340261s-(2-{[2-(cyclohexylmethyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID209436422-[[2-(Cyclohexylmethyl)butyl]amino]ethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-(cyclohexylmethyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21226-93-7- PubChem CID
- 210387
- DTXSID
DTXSID20943642- Nikkaji
- J77.512F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 321
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Related reactions
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Compound notes
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