Basic information
- CAS
21209-12-1- Standard SMILES
CC1CCC(C)[C@@H](CCCCNCCOS(=O)(O)=S)C1- InChIKey
VMFXVPAUHSYJHT-RUXDESIVSA-N- Molecular formula
- C14H29NO3S2
- Average molar mass
- 323.5 g/mol
- Monoisotopic mass
- 323.15888579
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(2,5-dimethylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-[(1S)-2,5-dimethylcyclohexyl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
- English name
- 2-[4-(2,5-Dimethylcyclohexyl)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H29NO3S2
- Molecular weight
- 323.52
Names & synonyms
BRN 2984170S-2-((4-(2,5-Dimethylcyclohexyl)butyl)amino)ethyl thiosulfate21209-12-12-((4-(2,5-Dimethylcyclohexyl)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(2,5-dimethylcyclohexyl)butyl)amino-, hydrogen sulfate (ester)RefChem:340409o-[2-({4-[(1s)-2,5-dimethylcyclohexyl]butyl}amino)ethyl] hydrogen sulfurothioateDTXSID60943565O-(2-{[4-(2,5-Dimethylcyclohexyl)butyl]amino}ethyl) hydrogen sulfurothioate2-[4-(2,5-Dimethylcyclohexyl)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(2,5-dimethylcyclohexyl)butyl]amino]ethyl] ester
Database identifiers
- CAS
21209-12-1- PubChem CID
- 210288
- DTXSID
DTXSID60943565
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 369
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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