0091-0099 Screening compound: 3-(3,4-dimethylbenzenesulfonyl)propanenitrile

0091-0099 Screening compound: 3-(3,4-dimethylbenzenesulfonyl)propanenitrile
0091-0099 Screening compound: 3-(3,4-dimethylbenzenesulfonyl)propanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 0091-0099
3-(3,4-dimethylbenzenesulfonyl)propanenitrile

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

0091-0099

Molecular Formula

C11H13NO2S (C11 H13 NO2 S)

Compound Name

3-(3,4-dimethylbenzenesulfonyl)propanenitrile

IUPAC name

3-(34-dimethylbenzenesulfonyl)propanenitrile

SMILES

Cc(cc1)c(C)cc1S(CCC#N)(=O)=O

InChI

InChI=1S/C11H13NO2S/c1-9-4-5-11(8-10(9)2)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3

InChI Key

SWOYAUHKJYFBEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00450488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

223.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.662

Distribution Coefficient, logD

1.662

Water Solubility, LogSw

-2.29

Polar Surface Area

46.767

Acid Dissociation Constant (pKa)

17.92

Base Dissociation Constant (pKb)

-6.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

0091-0099 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0091-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0091-0099?
Check Price and Availability of 0091-0099, 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 0091-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0091-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0091-0099
  • 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 0091-0099 available by request