Ethanethiol, 2-(5-(4-chloro-2-quinolyloxy)pentyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-29-0- Standard SMILES
O=S(=O)(O)SCCNCCCCCOc1cc(Cl)c2ccccc2n1- InChIKey
HGBYUSPXUFKKJJ-UHFFFAOYSA-N- Molecular formula
- C16H21ClN2O4S2
- Average molar mass
- 404.9 g/mol
- Monoisotopic mass
- 404.06312683
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(4-chloro-2-quinolyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-chloro-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
- English name
- Thiosulfuric acid hydrogen S-[2-[[5-[(4-chloro-2-quinolyl)oxy]pentyl]amino]ethyl] ester
- Molecular formula
- C16H21ClN2O4S2
- Molecular weight
- 404.93
Names & synonyms
41287-29-0BRN 1662777Ethanethiol, 2-(5-(4-chloro-2-quinolyloxy)pentyl)amino-, hydrogen sulfate (ester)DTXSID10194207Ethanethiosulfuric acid, 2-(5-(4-chloro-2-quinolyloxy)pentyl)amino-S-2-((5-(4-Chloro-2-quinolyloxy)pentyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-(5-(4-chloro-2-quinolyloxy)pentyl)amino)ethyl esterRefChem:340472DTXCID80116698s-[2-({5-[(4-chloroquinolin-2-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[[5-[(4-chloro-2-quinolyl)oxy]pentyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[5-[(4-chloro-2-quinolinyl)oxy]pentyl]amino]ethyl] ester
Database identifiers
- CAS
41287-29-0- PubChem CID
- 218769
- DTXSID
DTXSID10194207- Nikkaji
- J49.721E
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 475
Physicochemical properties
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…