2729-1066 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)phenol

2729-1066 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)phenol
2729-1066 Screening compound: 2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2729-1066
2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)phenol

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

2729-1066

Molecular Formula

C17H18OS2 (C17 H18 OS2)

Compound Name

2-(7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepin-3-yl)phenol

IUPAC name

2-(78-dimethyl-35-dihydro-1H-24-benzodithiepin-3-yl)phenol

SMILES

Cc1cc(CSC(c(cccc2)c2O)SC2)c2cc1C

InChI

InChI=1S/C17H18OS2/c1-11-7-13-9-19-17(15-5-3-4-6-16(15)18)20-10-14(13)8-12(11)2/h3-8,17-18H,9-10H2,1-2H3

InChI Key

CDTRHNXTYFNMBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01853499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

5.602

Distribution Coefficient, logD

5.601

Water Solubility, LogSw

-5.40

Polar Surface Area

16.767

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

2729-1066 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2729-1066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-1066?
Check Price and Availability of 2729-1066, 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 2729-1066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-1066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-1066
  • 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 2729-1066 available by request