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3-(Methylthio)propyl isothiocyanate - 98%, high purity , CAS No.505-79-3

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3-(Methylthio)propyl isothiocyanate - 98%, high purity , CAS No.505-79-3

2 Citations

COA

Grade & Purity:

≥98%

Cas Number: 505-79-3
Molecular Weight: 147.25
Beilstein Registry Number: 4(4)1663
MDL number: MFCD00209521
PubChem CID: 62351

In stock

Item Number

M133859

Grouped product items
SKU	Size	Availability	Price
M133859-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$25.90
M133859-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$115.90
M133859-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$415.90

Phase II detoxification enzyme inducer

View related series

Apoptosis (4276) Glucose Metabolism (1943) Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	(3-isothiocyanatopropyl)(methyl)sulfane \| BP-12929 \| AKOS000120740 \| 3-(Methylthio)propyl isothiocyanate, >=98%, FG \| LDKSCZJUIURGMW-UHFFFAOYSA-N \| A828183 \| Iberverin \| 3-Methylthiopropyl isothiocyanate \| BDBM50104731 \| CAS-505-79-3 \| Isothiocyanic Acid
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Phase II detoxification enzyme inducer. Induces nuclear factor 2. Increase the tissue levels of glutathione S-transferase and quinone reductase in the body.
Storage Temp	Argon charged
Shipped In	Normal
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.
Product Description	Iberverin may induce phase II detoxification enzymes and protect against chemical carcinogenesis. An inducer of phase II detoxification enzymes

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Isothiocyanates

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Isothiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isothiocyanates
Alternative Parents	Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isothiocyanate - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
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

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-isothiocyanato-3-methylsulfanylpropane
INCHI	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey	LDKSCZJUIURGMW-UHFFFAOYSA-N
Smiles	CSCCCN=C=S
Isomeric SMILES	CSCCCN=C=S
Molecular Weight	147.25
Beilstein	4(4)1663
Reaxy-Rn	1751287
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751287&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
B2513095	Certificate of Analysis	Feb 17, 2025	M133859
K2105568	Certificate of Analysis	Aug 04, 2023	M133859
K2105567	Certificate of Analysis	Aug 04, 2023	M133859
K2105510	Certificate of Analysis	Aug 04, 2023	M133859

Chemical and Physical Properties

Solubility	Soluble in water (hydrolyzes), ethanol, and most organic solvents.
Sensitivity	Moisture sensitive
Refractive Index	1.56
Flash Point(°F)	230.0 °F
Flash Point(°C)	110 °C
Boil Point(°C)	122 °C/12 mmHg
Molecular Weight	147.300 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	147.018 Da
Monoisotopic Mass	147.018 Da
Topological Polar Surface Area	69.800 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	86.400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Yuting Zhang, Jiao Du, Libo Jin, Liying Pan, Xiufeng Yan, Sue Lin. (2023) Iberverin exhibits antineoplastic activities against human hepatocellular carcinoma via DNA damage-mediated cell cycle arrest and mitochondrial-related apoptosis. Frontiers in Pharmacology, 14 (1326346).
2. Zhichao He, Tao You, Fan Wu, Yingchun Li, Li Liu, Fei Wang, Yudong Huang. (2024) Free sulfur-containing terminal groups as exclusive trapper of Au. APPLIED SURFACE SCIENCE, 655 (159582).

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