![CAS 1190978-93-8 5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190978-93-8.gif)
CAS RN: 1190978-93-8
5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1190978-93-8
- Purity/Analytical Methods: >99.0%
1190978-93-8 / 5,6-dihexoxy-2,1,3-benzothiadiazole
5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole | 2,1,3-Benzothiadiazole, 5,6-bis(hexyloxy)- | 5,6-dihexoxy-2,1,3-benzothiadiazole
Basic Information
CAS
1190978-93-8
Multi CAS
No
Molecular Formula
C18H28N2O2S
Molecular Weight
336.500000
Exact Mass
336.187149
SMILES
CCCCCCOC1=CC2=NSN=C2C=C1OCCCCCC
InChI
InChI=1S/C18H28N2O2S/c1-3-5-7-9-11-21-17-13-15-16(20-23-19-15)14-18(17)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
HEPDCSZQOKDHOR-UHFFFAOYSA-N
Synonyms
5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole
2,1,3-Benzothiadiazole, 5,6-bis(hexyloxy)-
5,6-dihexoxy-2,1,3-benzothiadiazole
MFCD28053755
DB-100109
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
96.69
TPSA
44.24
LogP / Solubility
WLOGP
5.61
MLOGP
4.95
XLogP3
6.4
Consensus LogP
5.65
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1190978-94-9 4,7-dibroMo-5,6-bis(hexyloxy)benzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190978-94-9.gif)
