Ethanethiol, 2-(2-(3-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21226-94-8- Standard SMILES
CC[C@H](CNCCOS(=O)(O)=S)C1CCCC(C)C1- InChIKey
YXJSRDFVGFYGHO-OTTFEQOBSA-N- Molecular formula
- C13H27NO3S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.14323572
Names & identifiers
- Preferred name
- Ethanethiol, 2-(2-(3-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylcyclohexyl)butan-1-amine
- English name
- 2-[2-(3-Methylcyclohexyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C13H27NO3S2
- Molecular weight
- 309.49
Names & synonyms
BRN 298169521226-94-8S-2-(((2-Ethyl-2-(3-methylcyclohexyl))ethyl)amino)ethyl thiosulfateEthanethiol, 2-(2-(3-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)2-(((2-Ethyl-2-(3-methylcyclohexyl))ethyl)amino)ethanethiol hydrogen sulfate (ester)RefChem:340338o-(2-{[(2s)-2-(3-methylcyclohexyl)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID80943643O-(2-{[2-(3-Methylcyclohexyl)butyl]amino}ethyl) hydrogen sulfurothioate2-[2-(3-Methylcyclohexyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[2-(3-methylcyclohexyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21226-94-8- PubChem CID
- 210388
- DTXSID
DTXSID80943643
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Density
- 1.148 · 1.148±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
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Compound notes
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