Ethanethiol, 2-(10-(5-bromo-2-pyridyloxy)decyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-17-6- Standard SMILES
O=S(=O)(O)SCCNCCCCCCCCCCOc1ccc(Br)cn1- InChIKey
VMPGAQLGAMYZMS-UHFFFAOYSA-N- Molecular formula
- C17H29BrN2O4S2
- Average molar mass
- 469.5 g/mol
- Monoisotopic mass
- 468.07521151
Names & identifiers
- Preferred name
- Ethanethiol, 2-(10-(5-bromo-2-pyridyloxy)decyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-bromo-2-[10-(2-sulfosulfanylethylamino)decoxy]pyridine
- English name
- Thiosulfuric acid S-[2-[[10-[(5-bromo-2-pyridyl)oxy]decyl]amino]ethyl] ester
- Molecular formula
- C17H29BrN2O4S2
- Molecular weight
- 469.46
Names & synonyms
BRN 150651941287-17-6Ethanethiol, 2-(10-(5-bromo-2-pyridyloxy)decyl)amino-, hydrogen sulfate (ester)DTXSID70194203Ethanethiosulfuric acid, 2-(10-(5-bromo-2-pyridyloxy)decyl)amino-S-2-((10-(5-Bromo-2-pyridyloxy)decyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((10-(5-bromo-2-pyridyloxy)decyl)amino)ethyl) esterRefChem:340330DTXCID40116694s-[2-({10-[(5-bromopyridin-2-yl)oxy]decyl}amino)ethyl] hydrogen sulfurothioateThiosulfuric acid S-[2-[[10-[(5-bromo-2-pyridyl)oxy]decyl]amino]ethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[10-[(5-bromo-2-pyridinyl)oxy]decyl]amino]ethyl] ester
Database identifiers
- CAS
41287-17-6- PubChem CID
- 218758
- DTXSID
DTXSID70194203- Nikkaji
- J43.013G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 16
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Density
- 1.357 · 1.357±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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