8020-1881 Screening compound: 1-[2-(butane-1-sulfonyl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-2-thione

8020-1881 Screening compound: 1-[2-(butane-1-sulfonyl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-2-thione
8020-1881 Screening compound: 1-[2-(butane-1-sulfonyl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-2-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-1881
1-[2-(butane-1-sulfonyl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-2-thione

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

8020-1881

Molecular Formula

C13H18N2O2S2 (C13 H18 N2 O2 S2)

Compound Name

1-[2-(butane-1-sulfonyl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-2-thione

IUPAC name

1-[2-(butane-1-sulfonyl)ethyl]-23-dihydro-1H-13-benzodiazole-2-thione

SMILES

CCCCS(CCN(c(cccc1)c1N1)C1=S)(=O)=O

InChI

InChI=1S/C13H18N2O2S2/c1-2-3-9-19(16,17)10-8-15-12-7-5-4-6-11(12)14-13(15)18/h4-7H,2-3,8-10H2,1H3,(H,14,18)

InChI Key

RIOMHCPXNCSMSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12035395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

298.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.215

Distribution Coefficient, logD

2.215

Water Solubility, LogSw

-2.68

Polar Surface Area

42.450

Acid Dissociation Constant (pKa)

12.57

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

8020-1881 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8020-1881 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-1881?
Check Price and Availability of 8020-1881, 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 8020-1881 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-1881
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-1881
  • 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 8020-1881 available by request