![CAS 1780644-81-6 3-bromo-5-(tert-butyl)benzo[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1780644-81-6.gif)
CAS RN: 1780644-81-6
3-bromo-5-(tert-butyl)benzo[b]thiophene
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1780644-81-6
- Purity/Analytical Methods: >99.0%
1780644-81-6 / 3-bromo-5-tert-butyl-1-benzothiophene
Basic Information
CAS
1780644-81-6
Multi CAS
No
Molecular Formula
C12H13BrS
Molecular Weight
269.200000
Exact Mass
267.992130
SMILES
CC(C)(C)C1=CC2=C(C=C1)SC=C2Br
InChI
InChI=1S/C12H13BrS/c1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h4-7H,1-3H3
InChIKey
TUVDJRXZHABERX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.23
TPSA
28.2000
LogP / Solubility
WLOGP
4.96
MLOGP
4.37
XLogP3
5.3
Consensus LogP
4.88
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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)
-0.84
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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