Basic information
- CAS
21224-47-5- Standard SMILES
CC[C@H](OCCCCNCCOS(=O)(O)=S)C1CCCCC1- InChIKey
PFFPYCLJUFCAEP-HNNXBMFYSA-N- Molecular formula
- C15H31NO4S2
- Average molar mass
- 353.5 g/mol
- Monoisotopic mass
- 353.16945047
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(1-cyclohexylpropoxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-[(1S)-1-cyclohexylpropoxy]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
- English name
- 2-[4-(1-Cyclohexylpropoxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C15H31NO4S2
- Molecular weight
- 353.54
Names & synonyms
BRN 306225021224-47-5S-2-((4-(Cyclohexyl((1-ethyl)methoxy))butyl)amino)ethyl thiosulfate2-((4-(1-Cyclohexylpropoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(1-cyclohexylpropoxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340403DTXSID40943609O-(2-{[4-(1-Cyclohexylpropoxy)butyl]amino}ethyl) hydrogen sulfurothioateO-[2-({4-[(1S)-1-Cyclohexylpropoxy]butyl}amino)ethyl] hydrogen sulfurothioate2-[4-(1-Cyclohexylpropoxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(1-cyclohexylpropoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-47-5- PubChem CID
- 210348
- DTXSID
DTXSID40943609
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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