8004-4000 Screening compound: 2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate

8004-4000 Screening compound: 2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate
8004-4000 Screening compound: 2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-4000
2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate

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

8004-4000

Molecular Formula

C12H14O4S (C12 H14 O4 S)

Compound Name

2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate

IUPAC name

2-(methylsulfanyl)ethyl 2-(4-formylphenoxy)acetate

SMILES

CSCCOC(COc1ccc(C=O)cc1)=O

InChI

InChI=1S/C12H14O4S/c1-17-7-6-15-12(14)9-16-11-4-2-10(8-13)3-5-11/h2-5,8H,6-7,9H2,1H3

InChI Key

GGABRVSNWJUYFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00787886

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

254.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.297

Distribution Coefficient, logD

1.297

Water Solubility, LogSw

-1.78

Polar Surface Area

42.350

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8004-4000 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 8004-4000 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-4000?
Check Price and Availability of 8004-4000, 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 8004-4000 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-4000
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-4000
  • 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 8004-4000 available by request