Basic information
- CAS
41287-11-0- Standard SMILES
Cc1ccc(OCCCCCNCCSS(=O)(=O)O)nc1- InChIKey
CZIXEOZHJUMELR-UHFFFAOYSA-N- Molecular formula
- C13H22N2O4S2
- Average molar mass
- 334.5 g/mol
- Monoisotopic mass
- 334.10209918
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(5-methyl-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-methyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
- English name
- 2-[5-(5-Methyl-2-pyridyloxy)pentyl]aminoethanethiol sulfate
- Molecular formula
- C13H22N2O4S2
- Molecular weight
- 334.45
Names & synonyms
BRN 165490941287-11-0S-2-((5-(5-Methyl-2-pyridyloxy)pentyl)amino)ethyl hydrogen thiosulfate5-Picoline, 2-(5-ethylaminopentyloxy)-, hydrogen thiosulfateEthanethiosulfuric acid, 2-(5-(5-methyl-2-pyridyloxy)pentyl)amino-Thiosulfuric acid, S-(2-((5-(5-methyl-2-pyridyloxy)pentyl)amino)ethyl) esterEthanethiol, 2-(5-(5-methyl-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)RefChem:340486s-[2-({5-[(5-methylpyridin-2-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioateDTXSID109615572-[5-(5-Methyl-2-pyridyloxy)pentyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[5-[(5-methyl-2-pyridinyl)oxy]pentyl]amino]ethyl] ester
Database identifiers
- CAS
41287-11-0- PubChem CID
- 218752
- DTXSID
DTXSID10961557- Nikkaji
- J87.792A
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
- 21
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Density
- 1.27 · 1.270±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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