CAS RN: 42811-88-1
(E)-1,3-di(thiophen-2-yl)prop-2-en-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250708 | 250mg / 1g / 5g / 10g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS42811-88-1
- Purity/Analytical Methods: >99.0%
42811-88-1 / 1,3-dithiophen-2-ylprop-2-en-1-one
Basic Information
CAS
42811-88-1
Multi CAS
Yes
Molecular Formula
C11H8OS2
Molecular Weight
220.300000
Exact Mass
220.001657
InChI
InChI=1S/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H
InChIKey
WCAGHDMFZMUUPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
62
TPSA
17.07
LogP / Solubility
WLOGP
3.71
MLOGP
3.26
XLogP3
3.4
Consensus LogP
3.46
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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