4872-0490 Screening compound: 2-[2-(benzylsulfanyl)-3,3-dichloro-1-nitroprop-2-en-1-ylidene]-1,3-dithiolane

4872-0490 Screening compound: 2-[2-(benzylsulfanyl)-3,3-dichloro-1-nitroprop-2-en-1-ylidene]-1,3-dithiolane
4872-0490 Screening compound: 2-[2-(benzylsulfanyl)-3,3-dichloro-1-nitroprop-2-en-1-ylidene]-1,3-dithiolane alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0490
2-[2-(benzylsulfanyl)-3,3-dichloro-1-nitroprop-2-en-1-ylidene]-1,3-dithiolane

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4872-0490

Molecular Formula

C13H11Cl2NO2S3 (C13 H11 Cl2 NO2 S3)

Compound Name

2-[2-(benzylsulfanyl)-3,3-dichloro-1-nitroprop-2-en-1-ylidene]-1,3-dithiolane

IUPAC name

2-[2-(benzylsulfanyl)-33-dichloro-1-nitroprop-2-en-1-ylidene]-13-dithiolane

SMILES

[O-][N+](C(C(SCc1ccccc1)=C(Cl)Cl)=C1SCCS1)=O

InChI

InChI=1S/C13H11Cl2NO2S3/c14-12(15)11(21-8-9-4-2-1-3-5-9)10(16(17)18)13-19-6-7-20-13/h1-5H,6-8H2

InChI Key

YQAWXJJXHAXEEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.710

Distribution Coefficient, logD

4.710

Water Solubility, LogSw

-4.98

Polar Surface Area

33.084

Acid Dissociation Constant (pKa)

31.92

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4872-0490 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4872-0490 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0490?
Check Price and Availability of 4872-0490, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4872-0490 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0490
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0490
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4872-0490 available by request