chempirical

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

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+]
InChIKey
CRISREJYBIDTLU-XNTWFIRCSA-N
InChI
InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/t5-,7-,8+,9-,10+;/m1./s1

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 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 O-Nitrophenyl β-D-thiogalactoside1158-17-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook