Ethanethiol, 2-(5-(5-nitro-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-08-5- Standard SMILES
O=[N+]([O-])c1ccc(OCCCCCNCCSS(=O)(=O)O)nc1- InChIKey
SZMZPHUVKHKNPE-UHFFFAOYSA-N- Molecular formula
- C12H19N3O6S2
- Average molar mass
- 365.4 g/mol
- Monoisotopic mass
- 365.07152768
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(5-nitro-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 5-nitro-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
- English name
- 2-[5-(5-Nitro-2-pyridyloxy)pentyl]aminoethanethiol sulfate
- Molecular formula
- C12H19N3O6S2
- Molecular weight
- 365.43
Names & synonyms
BRN 150354941287-08-5Ethanethiol, 2-(5-(5-nitro-2-pyridyloxy)pentyl)amino-, hydrogen sulfate (ester)DTXSID60194196Ethanethiosulfuric acid, 2-(5-(5-nitro-2-pyridyloxy)pentyl)amino-S-2-((5-(5-Nitro-2-pyridyloxy)pentyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((5-(5-nitro-2-pyridyloxy)pentyl)amino)ethyl) esterRefChem:340487DTXCID70116687s-[2-({5-[(5-nitropyridin-2-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioate2-[5-(5-Nitro-2-pyridyloxy)pentyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[5-[(5-nitro-2-pyridinyl)oxy]pentyl]amino]ethyl] ester
Database identifiers
- CAS
41287-08-5- PubChem CID
- 218749
- DTXSID
DTXSID60194196- Nikkaji
- J87.800F
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Density
- 1.411 · 1.411±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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