![CAS 496-31-1 2,3-Dihydrobenzo[b]thiophene-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/496-31-1.gif)
CAS RN: 496-31-1
2,3-Dihydrobenzo[b]thiophene-2-one
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS496-31-1
- Purity/Analytical Methods: >99.0%
496-31-1 / 3H-1-benzothiophen-2-one
Basic Information
CAS
496-31-1
Multi CAS
No
Molecular Formula
C8H6OS
Molecular Weight
150.200000
Exact Mass
150.013936
InChI
InChI=1S/C8H6OS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey
ARTAFUJPRUWRJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
41.01
TPSA
17.07
LogP / Solubility
WLOGP
1.86
MLOGP
1.63
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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