4971-0024 Screening compound: 4-(4-methoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene-8a-thiol

4971-0024 Screening compound: 4-(4-methoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene-8a-thiol
4971-0024 Screening compound: 4-(4-methoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene-8a-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4971-0024
4-(4-methoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene-8a-thiol

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

4971-0024

Molecular Formula

C22H24OS2 (C22 H24 OS2)

Compound Name

4-(4-methoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-thiochromene-8a-thiol

IUPAC name

4-(4-methoxyphenyl)-2-phenyl-4a56788a-hexahydro-4H-thiochromene-8a-thiol

SMILES

COc1ccc(C(C2CCCC3)C=C(c4ccccc4)SC23S)cc1

InChI

InChI=1S/C22H24OS2/c1-23-18-12-10-16(11-13-18)19-15-21(17-7-3-2-4-8-17)25-22(24)14-6-5-9-20(19)22/h2-4,7-8,10-13,15,19-20,24H,5-6,9,14H2,1H3

InChI Key

XBNFAXGTIQLGTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00605516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.56

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

6.414

Distribution Coefficient, logD

6.412

Water Solubility, LogSw

-5.94

Polar Surface Area

7.352

Acid Dissociation Constant (pKa)

9.67

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.40

4971-0024 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4971-0024 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4971-0024?
Check Price and Availability of 4971-0024, 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 4971-0024 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4971-0024
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4971-0024
  • 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 4971-0024 available by request