Ethanethiol, 2-(4-(4-methyl-2-quinolyloxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-32-5- Standard SMILES
Cc1cc(OCCCCNCCSS(=O)(=O)O)nc2ccccc12- InChIKey
CZSWOHZGKULBMJ-UHFFFAOYSA-N- Molecular formula
- C16H22N2O4S2
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.10209953
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(4-methyl-2-quinolyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-methyl-2-[4-(2-sulfosulfanylethylamino)butoxy]quinoline
- English name
- Thiosulfuric acid hydrogen S-[2-[[4-[(4-methyl-2-quinolinyl)oxy]butyl]amino]ethyl] ester
- Molecular formula
- C16H22N2O4S2
- Molecular weight
- 370.49
Names & synonyms
BRN 165952841287-32-5S-2-((4-(4-Methyl-2-quinolyloxy)butyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(4-(4-methyl-2-quinolyloxy)butyl)amino-Ethanethiol, 2-(4-(4-methyl-2-quinolyloxy)butyl)amino-, hydrogen sulfate (ester)Thiosulfuric acid, S-(2-((4-(4-methyl-2-quinolyloxy)butyl)amino)ethyl) esterDTXSID70194208RefChem:340422DTXCID40116699s-[2-({4-[(4-methylquinolin-2-yl)oxy]butyl}amino)ethyl] hydrogen sulfurothioateCZSWOHZGKULBMJ-UHFFFAOYSA-NEthanethiol, 2-(4-(4-methyl-2-quinolyloxy)butyl)amino-, hydrogen sulfate
Show more names
Thiosulfuric acid hydrogen S-[2-[[4-[(4-methyl-2-quinolinyl)oxy]butyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[4-[(4-methyl-2-quinolinyl)oxy]butyl]amino]ethyl] ester
S-[2-((4-[(4-Methyl-2-quinolinyl)oxy]butyl)amino)ethyl] hydrogen thiosulfate #Thiosulfuric acid S-2-[[4-[[4-methyl-2-quinolyl]oxy]butyl]amino]ethyl ester
Database identifiers
- CAS
41287-32-5- PubChem CID
- 218772
- DTXSID
DTXSID70194208- Nikkaji
- J49.771A
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Density
- 1.318 · 1.318±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
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Compound notes
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