CAS RN: 151271-42-0
5-HEXYL-2,2:5,2-TERTHIOPHENE
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: starshine_CAS151271-42-0
- Purity/Analytical Methods: >99.0%
151271-42-0 / 2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
Basic Information
CAS
151271-42-0
Multi CAS
No
Molecular Formula
C18H20S3
Molecular Weight
332.600000
Exact Mass
332.072714
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
InChI
InChI=1S/C18H20S3/c1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15/h6,8-13H,2-5,7H2,1H3
InChIKey
LBMUANVIIFUZKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
98.79
TPSA
84.7000
LogP / Solubility
WLOGP
7.33
MLOGP
6.46
XLogP3
7.2
Consensus LogP
7
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
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
No
Log Kp (skin permeation)
0.45
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
Customers Also Viewed
-
tert-butyl 4-(5-nitro-1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate
- CAS RN: 151273-41-5
- Product Code: starshine_CAS151273-41-5
- Purity/Analytical method: >99.0%
-
-
-
2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(Z)-(9CI)
- CAS RN: 151292-68-1
- Product Code: SSC-061160
-
2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(E)-(9CI)
- CAS RN: 151292-70-5
- Product Code: SSC-061161
-
![CAS 151292-68-1 2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(Z)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151292-68-1.gif)
![CAS 151292-70-5 2-Propenoicacid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-,(E)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151292-70-5.gif)
