The Sinigrin monohydrate, with the CAS registry number 64550-88-5, is also known as Potassium 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose hydrate (1:1:1). This chemical's molecular formula is C₁₀H₁₈KNO₁₀S₂ and molecular weight is 415.48. Its systematic name is called potassium 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose hydrate. This chemical is white fine crystalline powder. When you are using this chemical, please be cautious about it, you should avoid contacting it with skin and eyes. You should keep its container tightly sealed and store in a cool, dry place.

Physical properties of Sinigrin monohydrate: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.45; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 155.79 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [K+].[O-]S(=O)(=O)O\N=C(/S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C\C=C.O
(2)InChI: InChI=1/C10H17NO9S2.K.H2O/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);;1H2/q;+1;/p-1/b11-6-;;/t5-,7-,8+,9-,10+;;/m1../s1
(3)InChIKey: IUBVMJHASFBYGW-XIKXUHEUBT