8010-0112 Screening compound: spiro[1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-thione

8010-0112 Screening compound: spiro[1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-thione
8010-0112 Screening compound: spiro[1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-0112
spiro[1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-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

8010-0112

Molecular Formula

C13H15NOS (C13 H15 NOS)

Compound Name

spiro[1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-thione

IUPAC name

34-dihydrospiro[13-benzoxazine-21'-cyclohexane]-4-thione

SMILES

S=C1NC2(CCCCC2)Oc2c1cccc2

InChI

InChI=1S/C13H15NOS/c16-12-10-6-2-3-7-11(10)15-13(14-12)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,16)

InChI Key

QIRDOYRUYVMNFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01899729

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.277

Distribution Coefficient, logD

3.277

Water Solubility, LogSw

-3.75

Polar Surface Area

19.583

Acid Dissociation Constant (pKa)

12.70

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.15

8010-0112 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro
  • Agro
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8010-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-0112?
Check Price and Availability of 8010-0112, 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 8010-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-0112
  • 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 8010-0112 available by request