Basic information
- CAS
21226-91-5- Standard SMILES
C[C@@H](CCCNCCOS(=O)(O)=S)C1CCCCC1- InChIKey
GZOJGMCAPMVVEJ-LBPRGKRZSA-N- Molecular formula
- C13H27NO3S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.14323572
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-cyclohexylpentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- (4S)-4-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)pentan-1-amine
- English name
- 2-(4-Cyclohexylpentyl)aminoethanethiol sulfate
- Molecular formula
- C13H27NO3S2
- Molecular weight
- 309.49
Names & synonyms
2-((4-Cyclohexylpentyl)amino)ethanethiol hydrogen sulfate (ester)21226-91-5S-2-(((4-Cyclohexyl-4-methyl)butyl)amino)ethyl thiosulfateEthanethiol, 2-(4-cyclohexylpentyl)amino-, hydrogen sulfate (ester)RefChem:340453o-(2-{[(4s)-4-cyclohexylpentyl]amino}ethyl) hydrogen sulfurothioateDTXSID00943640O-{2-[(4-Cyclohexylpentyl)amino]ethyl} hydrogen sulfurothioate2-(4-Cyclohexylpentyl)aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[(4-cyclohexylpentyl)amino]ethyl] ester
Database identifiers
- CAS
21226-91-5- PubChem CID
- 210385
- DTXSID
DTXSID00943640
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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