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CAS 1160823-77-7 4,8-Bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1160823-77-7

4,8-Bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b’]dithiophene

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8 package records4 with current stock3 grade groups
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Batchno.20250120 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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Batchno.20250911 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250825 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251114 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250112 5g Out of stock Inquiry
  • Product code: ICTB4395
  • Purity/Analytical Methods: >95.0%(HPLC)
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1160823-77-7 / 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole

4,8-Bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene | 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene | 4,8-Bis((2-ethylhexyl)oxy)benzo(1,2-b:4,5-b')dithiophene

Standard CAS: 1160823-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160823-77-7
Multi CAS
No
Molecular Formula
C26H38O2S2
Molecular Weight
446.700000
Exact Mass
446.231323
SMILES
CCCCC(CC)COC1=C2C=CSC2=C(C3=C1SC=C3)OCC(CC)CCCC
InChI
InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey
HATOWNJGYIVNBU-UHFFFAOYSA-N
Synonyms
4,8-Bis((2-ethylhexyl)oxy)benzo[1,2-b:4,5-b']dithiophene 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene 4,8-Bis((2-ethylhexyl)oxy)benzo(1,2-b:4,5-b')dithiophene RefChem:286160 MFCD17018551

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
134.81
TPSA
18.46

LogP / Solubility

WLOGP
9.31
MLOGP
8.22
XLogP3
10.2
Consensus LogP
9.24
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-9.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.97
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)
1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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