![CAS 942398-52-9 4H-Cyclopenta[2,1-b:3,4-b’]dithiophen-4-one, 2-bromo- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942398-52-9.gif)
CAS RN: 942398-52-9
4H-Cyclopenta[2,1-b:3,4-b’]dithiophen-4-one, 2-bromo-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS942398-52-9
- Purity/Analytical Methods: >99.0%
942398-52-9 / 4-bromo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
Basic Information
CAS
942398-52-9
Multi CAS
No
Molecular Formula
C9H3BROS2
Molecular Weight
271.200000
Exact Mass
269.880870
InChI
InChI=1S/C9H3BrOS2/c10-6-3-5-7(11)4-1-2-12-8(4)9(5)13-6/h1-3H
InChIKey
NTVWXECIUDQAJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
58.76
TPSA
17.07
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.54
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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