Basic information
- CAS
40771-31-1- Standard SMILES
O=S(=O)(O)SCCNCCCCCOc1ccc(Cl)cn1- InChIKey
JTRXPPVLPJRQIF-UHFFFAOYSA-N- Molecular formula
- C12H19ClN2O4S2
- Average molar mass
- 354.9 g/mol
- Monoisotopic mass
- 354.04747677
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(5-chloro-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-chloro-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
- English name
- Thiosulfuric acid hydrogen S-[2-[[5-[(5-chloro-2-pyridyl)oxy]pentyl]amino]ethyl] ester
- Molecular formula
- C12H19ClN2O4S2
- Molecular weight
- 354.87
Names & synonyms
BRN 168861540771-31-1Ethanethiol, 2-(5-(5-chloro-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)DTXSID60193760Ethanethiosulfuric acid, 2-(5-(5-chloro-2-pyridyloxy)pentyl)amino-S-2-((5-(5-Chloro-2-pyridyloxy)pentyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((5-(5-chloro-2-pyridyloxy)pentyl)amino)ethyl) esterRefChem:340481DTXCID00116251s-[2-({5-[(5-chloropyridin-2-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioateThiosulfuric acid hydrogen S-[2-[[5-[(5-chloro-2-pyridyl)oxy]pentyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[5-[(5-chloro-2-pyridinyl)oxy]pentyl]amino]ethyl] ester
Database identifiers
- CAS
40771-31-1- PubChem CID
- 218541
- DTXSID
DTXSID60193760- Nikkaji
- J49.720G
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Density
- 1.37 · 1.370±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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