![CAS 25796-77-4 4H-Cyclopenta[1,2-b:5,4-b’]dithiophen-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/c2715-jpgcontextbwfzdgvyfhjvb3r8mzc1njl8aw1hz2uvanblz3xoodqvadkzlzg5mjk1nzu4otuwnzavqzi3mtuuanbnfge1mzy0mwe3ywe2yzrlywe5njgwzjmyzwm3odyyodbknjyzotizmte2mwewyjg0ytfiytgzyzi2zjjlzty5yze.jpeg)
CAS RN: 25796-77-4
4H-Cyclopenta[1,2-b:5,4-b’]dithiophen-4-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-122334
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
25796-77-4 / 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
Basic Information
CAS
25796-77-4
Multi CAS
No
Molecular Formula
C9H4OS2
Molecular Weight
192.300000
Exact Mass
191.970357
SMILES
C1=CSC2=C1C(=O)C3=C2SC=C3
InChI
InChI=1S/C9H4OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H
InChIKey
HFIUHKXJUKKOIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
51.06
TPSA
17.07
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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