8018-1723 Screening compound: 1-isothiocyanato-3,5-dimethoxybenzene

8018-1723 Screening compound: 1-isothiocyanato-3,5-dimethoxybenzene
8018-1723 Screening compound: 1-isothiocyanato-3,5-dimethoxybenzene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-1723
1-isothiocyanato-3,5-dimethoxybenzene

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

8018-1723

Molecular Formula

C9H9NO2S (C9 H9 NO2 S)

Compound Name

1-isothiocyanato-3,5-dimethoxybenzene

IUPAC name

1-isothiocyanato-35-dimethoxybenzene

SMILES

COc1cc(N=C=S)cc(OC)c1

InChI

InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3

InChI Key

FKUHOOASBHTEQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00041077

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

195.24

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.738

Distribution Coefficient, logD

3.738

Water Solubility, LogSw

-4.05

Polar Surface Area

24.036

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-3.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

8018-1723 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8018-1723 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-1723?
Check Price and Availability of 8018-1723, 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 8018-1723 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1723
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1723
  • 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 8018-1723 available by request