![CAS 1346688-54-7 2,6-Dibromo-4-n-octyldithieno[3,2-b:2′,3′-d]pyrrole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4714-jpgcontextbwfzdgvyfhjvb3r8mzm3nzv8aw1hz2uvanblz3xozdcvagyxlzg5mzazmdq0ntg3odivrdq3mtquanbnfdi1mde3njczzmq0ota4ywy3zdgzyzeznzi2mmq5mtq3njg4yzm4ytrjmwezndiyymjiy2y5zgm4mwq1nzbiztq.jpeg)
CAS RN: 1346688-54-7
2,6-Dibromo-4-n-octyldithieno[3,2-b:2′,3′-d]pyrrole
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: ICTD4714
- Purity/Analytical Methods: >94.0%(GC)
1346688-54-7 / 4,10-dibromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Basic Information
CAS
1346688-54-7
Multi CAS
No
Molecular Formula
C16H19Br2NS2
Molecular Weight
449.300000
Exact Mass
448.930520
SMILES
CCCCCCCCN1C2=C(C3=C1C=C(S3)Br)SC(=C2)Br
InChI
InChI=1S/C16H19Br2NS2/c1-2-3-4-5-6-7-8-19-11-9-13(17)20-15(11)16-12(19)10-14(18)21-16/h9-10H,2-8H2,1H3
InChIKey
IJEKMGUFKKPWLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
103.97
TPSA
4.93
LogP / Solubility
WLOGP
7.8
MLOGP
6.9
XLogP3
8.3
Consensus LogP
7.67
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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