Thienyldecyl isothiocyanate - ≥95% , CAS No.288323-41-1

CAS: 288323-41-1 Cat. No.: T276473 Molecular Weight: 281.48 PubChem CID: 9925743

GRADE & PURITY ≥95%

Synonyms

2-(10-Isothiocyanatodecyl)thiophene

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

An antiproliferative isothiocyanate.

Specifications

Synonyms

2-(10-Isothiocyanatodecyl)thiophene

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Thienylbutyl isothiocyanate analog. Antiproliferative agent. Putative chemopreventive agent. Orally active.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

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.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765100
• Canonical Smiles: C1=CSC(=C1)CCCCCCCCCCN=C=S
• IUPAC Name: 2-(10-isothiocyanatodecyl)thiophene
• InChIKey: QRGUKFSTCYZBKD-UHFFFAOYSA-N
• INCHI: 1S/C15H23NS2/c17-14-16-12-8-6-4-2-1-3-5-7-10-15-11-9-13-18-15/h9,11,13H,1-8,10,12H2
• Isomeric SMILES: C1=CSC(=C1)CCCCCCCCCCN=C=S
• PubChem CID: 9925743
• NSC Number: 2811
• Packing Group: III
• Molecular Weight: 281.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: Soluble in ethanol；≤30mg/ml in ethanol;20mg/ml in DMSO;20mg/ml in dimethyl formamide
• Molecular Weight: 281.500 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 281.127 Da
• Monoisotopic Mass: 281.127 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 237.000
• 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