Sinigrin

C10H16KNO9S2CAS 3952-98-5397.45 g/mol

Open in Covalent MOL file
NOSO−OOSOOHOHOHHOK+
AlcoholAlkeneEtherOximeSulfide

Properties

Molecular formula
C10H16KNO9S2
Molar mass
397.45 g/mol
Exact mass
396.9904 Da
Melting point
127 °C
logP
-2.15Crippen estimate
Polar surface area
166.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
3952-98-5
SMILES
C=CCC(=NOS([O-])(=O)=O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], potassium salt (1:1)
  • Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, β-D-
  • β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], monopotassium salt
  • Glucopyranose, 1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, β-D-
  • Allyl glucosinolate potassium
  • 2-Propenyl glucosinolate
  • Sinigrine
  • NSC 407279
  • NSC 90774

Work with Sinigrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Glucoraphanin21414-41-545 % similar Methyl 1-thio-β-D-galactopyranoside155-30-636 % similar Allyl α-D-glucopyranoside7464-56-436 % similar Isopropyl β-D-1-thiogalactopyranoside367-93-134 % similar Ethyl 1-thio-D-galactopyranoside56245-60-434 % similar α-D-Glucopyranose, 1-(dihydrogen phosphate), dipotassium salt, dihydrate5996-14-532 % similar n-Heptyl β-D-thioglucoside85618-20-832 % similar N-Octyl beta-D-thioglucopyranoside85618-21-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook