CompoundList
Sign in
Heterocyclic compounds

Sinigrin monohydrate

Also known as beta-d-glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt, monohydrate, (Z)-, Sinigrin potassium hydrate, Sinigrin Monohydrate, synthetic

CAS 64550-88-5Formula C10H18KNO10S2Molar mass 415.48 g/mol
Get quotes Safety data
Sinigrin monohydrate chemical structure, C10H18KNO10S2, CAS 64550-88-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
64550-88-5
Formula
C10H18KNO10S2
Molar mass
415.48 g/mol
HS code
293299
Category
Heterocyclic compounds

What is Sinigrin monohydrate?

Plain description, key identifiers and synonyms

Sinigrin monohydrate is a chemical substance with the molecular formula C10H18KNO10S2 and a molar mass of 415.48 g/mol. Its CAS registry number is 64550-88-5. The IUPAC name is potassium, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, hydrate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
potassium, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, hydrate
CAS number
64550-88-5
Molecular formula
C10H18KNO10S2
UNII
2I23137819
InChIKey
IUBVMJHASFBYGW-YEIBXKIESA-M
InChI
InChI=1S/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
SMILES
C=CC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.O.[K+]

Synonyms

  • beta-d-glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt, monohydrate, (Z)-
  • Sinigrin potassium hydrate
  • Sinigrin Monohydrate, synthetic
  • Potassium ((Z)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)but-3-en-1-ylidene)amino sulfate hydrate
  • potassium (Z)-(1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)but-3-en-1-ylidene)amino sulfate hydrate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
415.48 g/molcalc.
Exact mass
415.0009 Dacalc.
LogP (octanol/water)
-5.93calc.
Topological polar surface area
200.4 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
6calc.
Heavy atoms
24calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
5calc.
Components
3calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1CCOCC1

C1CCOCC1

1 ring, 6 atoms, the Tetrahydropyran ring system.

12,069 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Sinigrin monohydrate suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Sinigrin monohydrate can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Sinigrin monohydrate price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sinigrin monohydrate is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Sinigrin monohydrate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Sinigrin monohydrate, based on the data on this page

What is Sinigrin monohydrate?

Sinigrin monohydrate is a chemical substance with the molecular formula C10H18KNO10S2 and a molar mass of 415.48 g/mol. Its CAS registry number is 64550-88-5. The IUPAC name is potassium, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, hydrate.

What is the CAS number of Sinigrin monohydrate?

The CAS registry number of Sinigrin monohydrate is 64550-88-5.

What is the molecular formula and weight of Sinigrin monohydrate?

The molecular formula of Sinigrin monohydrate is C10H18KNO10S2 and its molar mass is 415.48 g/mol.

Is Sinigrin monohydrate hazardous?

No GHS hazard classification for Sinigrin monohydrate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Sinigrin monohydrate?

Sinigrin monohydrate is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sinigrin monohydrate?

Post a free request on CompoundList and suppliers of Sinigrin monohydrate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Sinigrin monohydrate?

Suppliers quote Sinigrin monohydrate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Sinigrin monohydrate

Get quotes for Sinigrin monohydrate

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Sinigrin monohydrate
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Sinigrin monohydrate with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/sinigrin-monohydrate-64550-88-5" title="Sinigrin monohydrate structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Heterocyclic compounds or HS code 293299

Price on request
Free quotes, contact stays private
Get quotes