Ethanethiol, 2-((3-cyclohexylaminopropyl)amino)-, hydrogen sulfate (ester), hemihydrate
Basic information
- CAS
23563-79-3- Standard SMILES
C.O=S(=O)(O)SCCNCCCNC1CCCCC1.O=S(=O)(O)SCCNCCCNC1CCCCC1- InChIKey
GGYXQYWDJYTFIC-UHFFFAOYSA-N- Molecular formula
- C23H52N4O6S4
- Average molar mass
- 609 g/mol
- Monoisotopic mass
- 608.27697009
Names & identifiers
- Preferred name
- Ethanethiol, 2-((3-cyclohexylaminopropyl)amino)-, hydrogen sulfate (ester), hemihydrate
- IUPAC
- methane;bis([3-(2-sulfosulfanylethylamino)propylamino]cyclohexane)
Names & synonyms
23563-79-3S-2-((3-Cyclohexylaminopropyl)amino)ethyl hydrogen thiosulfate hemihydrateEthanethiol, 2-((3-cyclohexylaminopropyl)amino)-, hydrogen sulfate (ester), hemihydrateThiosulfuric acid, S-(2-((3-cyclohexylaminopropyl)amino)ethyl) ester, hemihydrateRefChem:340275DTXSID20946335S-(2-{[3-(Cyclohexylamino)propyl]amino}ethyl) hydrogen sulfurothioate--methane (2/1)
Database identifiers
- CAS
23563-79-3- PubChem CID
- 90170
- DTXSID
DTXSID20946335
Properties
Computed structural properties
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 18
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 298
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Compound notes
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