0217-0092 Screening compound: butyl 2-sulfanylidene-2H-1,3-benzoxathiol-5-yl carbonate

0217-0092 Screening compound: butyl 2-sulfanylidene-2H-1,3-benzoxathiol-5-yl carbonate
0217-0092 Screening compound: butyl 2-sulfanylidene-2H-1,3-benzoxathiol-5-yl carbonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0217-0092
butyl 2-sulfanylidene-2H-1,3-benzoxathiol-5-yl carbonate

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

0217-0092

Molecular Formula

C12H12O4S2 (C12 H12 O4 S2)

Compound Name

butyl 2-sulfanylidene-2H-1,3-benzoxathiol-5-yl carbonate

IUPAC name

butyl 2-sulfanylidene-2H-13-benzoxathiol-5-yl carbonate

SMILES

CCCCOC(Oc(cc1)cc(S2)c1OC2=S)=O

InChI

InChI=1S/C12H12O4S2/c1-2-3-6-14-11(13)15-8-4-5-9-10(7-8)18-12(17)16-9/h4-5,7H,2-3,6H2,1H3

InChI Key

WHSOLVYLKFUIAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00545511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

284.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.195

Distribution Coefficient, logD

3.195

Water Solubility, LogSw

-3.32

Polar Surface Area

38.332

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

0217-0092 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0217-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0217-0092?
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What is the minimum amount of 0217-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0217-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0217-0092
  • 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 0217-0092 available by request