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CHEBI:184384 - (1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate

ChEBI IDCHEBI:184384
ChEBI Name(1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate
Stars
DefinitionAn aminooxyl that is pyrroline substituted by an oxidanediyl group at position 1, by methyl groups at positions 2, 2, 5 and 5, and by a [(methylsulfonyl)sulfanyl]methyl group at position 3. It is a highly reactive thiol-specific spin label.
Secondary ChEBI IDCHEBI:44172
Last Modified29 November 2021
SubmitterJohannes Hunold (ORCID: 0000-0002-4378-6061)
DownloadsMolfile
FormulaC10H18NO3S2
Net Charge0
Average Mass264.392
Monoisotopic Mass264.07281
SMILESCC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]
InChIInChI=1S/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3
InChIKeyBLSCGBLQCTWVPO-UHFFFAOYSA-N
Wikipedia
Roles Classification
Application:
spin label  A role played by a stable paramagnetic group that is attached to a part of a molecular entity whose microscopic environment is of interest and may be revealed by the electron spin resonance (ESR) spectroscopy.
ChEBI Ontology
Outgoing Relation(s)
(1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate (CHEBI:184384) has role spin label (CHEBI:35210)
(1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate (CHEBI:184384) is a aminoxyls (CHEBI:39477)
(1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate (CHEBI:184384) is a pyrroline (CHEBI:23763)
(1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl)methanethiosulfonate (CHEBI:184384) is a thiosulfonate ester (CHEBI:75521)
IUPAC Name 
(2,2,5,5-tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl
Synonyms  Source
MTSLPDBeChem
2,5-dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxyChEBI
(1-oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline-3-methyl)methanethiosulfonateChEBI
MTS (spin label)ChEBI
MTSSLChEBI
(1-oxyl-2,2,5,5-tetramethyl-3-pyrroline-3-methyl)methanethiosulfonateChEBI
Manual XrefsDatabases
MTNPDBeChem
MTSLWikipedia
117873ChemSpider
Registry NumbersSources
CAS:81213-52-7ChemIDplus
Citations