![CAS 141029-75-6 4-n-Octyl-4H-dithieno[3,2-b:2′,3′-d]pyrrole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/o0431-jpgcontextbwfzdgvyfhjvb3r8ndizntd8aw1hz2uvanblz3xonzevadlmlzg5mze4ndeymti0ndyvtza0mzeuanbnfgi2zjcwmgriztfiogu0ywviywfknzrjytc2zde0zmzkmge2yty4zmyzndnlnwmyowvkymy1otgzngfimdc3ytk.jpeg)
CAS RN: 141029-75-6
4-n-Octyl-4H-dithieno[3,2-b:2′,3′-d]pyrrole
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260213 | 100mg | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20250617 | 1g | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20251027 | 250mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20250104 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20250702 | 5g | In stock | Shanghai | Inquiry |
- Product code: ICTO0431
- Purity/Analytical Methods: >98.0%(GC)
141029-75-6 / 7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Basic Information
CAS
141029-75-6
Multi CAS
No
Molecular Formula
C16H21NS2
Molecular Weight
291.500000
Exact Mass
291.111542
SMILES
CCCCCCCCN1C2=C(C3=C1C=CS3)SC=C2
InChI
InChI=1S/C16H21NS2/c1-2-3-4-5-6-7-10-17-13-8-11-18-15(13)16-14(17)9-12-19-16/h8-9,11-12H,2-7,10H2,1H3
InChIKey
GGCJLBJHTUIOES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
88.57
TPSA
4.93
LogP / Solubility
WLOGP
6.28
MLOGP
5.54
XLogP3
6.2
Consensus LogP
6.01
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.04
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
1.5
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