8004-2271 Screening compound: 2-{[2-hydroxy-3-(octylsulfonyl)propyl]sulfanyl}-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridyl cyanide

8004-2271 Screening compound: 2-{[2-hydroxy-3-(octylsulfonyl)propyl]sulfanyl}-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridyl cyanide
8004-2271 Screening compound: 2-{[2-hydroxy-3-(octylsulfonyl)propyl]sulfanyl}-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-2271
2-{[2-hydroxy-3-(octylsulfonyl)propyl]sulfanyl}-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridyl cyanide

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

8004-2271

Molecular Formula

C22H27F3N2O3S3 (C22 H27 F3 N2 O3 S3)

Compound Name

2-{[2-hydroxy-3-(octylsulfonyl)propyl]sulfanyl}-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridyl cyanide

IUPAC name

2-{[2-hydroxy-3-(octane-1-sulfonyl)propyl]sulfanyl}-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

SMILES

CCCCCCCCS(CC(CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)O)(=O)=O

InChI

InChI=1S/C22H27F3N2O3S3/c1-2-3-4-5-6-7-11-33(29,30)15-16(28)14-32-21-17(13-26)18(22(23,24)25)12-19(27-21)20-9-8-10-31-20/h8-10,12,16,28H,2-7,11,14-15H2,1H3/t16-/m0/s1

InChI Key

GJLGKJIVFRIBEN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00736883

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.518

Distribution Coefficient, logD

6.518

Water Solubility, LogSw

-5.72

Polar Surface Area

71.708

Acid Dissociation Constant (pKa)

17.08

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.54

References: we are preparing a list of scientific research reports with 8004-2271 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-2271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-2271
  • 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 8004-2271 available by request