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1-Isothiocyanato-8-(methylsulfinyl)-octane - 98%, high purity , CAS No.75272-81-0

COA

Grade & Purity:

≥98%

Cas Number: 75272-81-0
Molecular Weight: 233.4
PubChem CID: 9794659

In stock

Item Number

I275843

Grouped product items
SKU	Size	Availability	Price
I275843-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$53.90
I275843-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$204.90
I275843-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$332.90
I275843-100mg	100mg	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$603.90

Potent quinone reductase inducer

View related series

Bacterial (3013)

Basic Description

Synonyms	HY-115770 \| SCHEMBL2485837 \| 1-isothiocyanato-8-methanesulfinyloctane \| Q27163088 \| 1-isothiocyanato-8-methylsulfinyloctane \| 8-MeSO-octyl-NCS \| CHEBI:91152 \| (R)-8-Methylsulfinyloctyl isothiocyanate \| 8-(Methylsulfinyl)octyl isothiocyanate \| DTXSID404308
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Potent quinone reductase inducer (IC 50 = 0.5 μM). Antioxidant, antimicrobial and anticancer agent. Active in vitro .
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Note	Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Sulfoxides

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Sulfoxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Sulfoxides
Alternative Parents	Isothiocyanates Sulfinyl compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sulfoxide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-isothiocyanato-8-methylsulfinyloctane
INCHI	InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
InChIKey	BCRXKWOQVFKZAG-UHFFFAOYSA-N
Smiles	CS(=O)CCCCCCCCN=C=S
Isomeric SMILES	CS(=O)CCCCCCCCN=C=S
Molecular Weight	233.4
Reaxy-Rn	1708483
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708483&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
L2209331	Certificate of Analysis	Sep 21, 2023	I275843

Chemical and Physical Properties

Molecular Weight	233.400 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	233.091 Da
Monoisotopic Mass	233.091 Da
Topological Polar Surface Area	80.700 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	200.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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