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CAS 1098102-94-3 4,8-Bis-n-octyloxybenzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1098102-94-3

4,8-Bis-n-octyloxybenzo[1,2-b:4,5-b’]dithiophene

  • Product code: SSC-011130
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1098102-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

1098102-94-3 / 4,8-dioctoxythieno[2,3-f][1]benzothiole

4,8-Bis(octyloxy)benzo[1,2-b:4,5-b']dithiophene | 4,8-dioctoxythieno[2,3-f][1]benzothiole | 4,8-Dioctyloxybenzo[1,2-b

Standard CAS: 1098102-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1098102-94-3
Multi CAS
No
Molecular Formula
C26H38O2S2
Molecular Weight
446.700000
Exact Mass
446.231323
SMILES
CCCCCCCCOC1=C2C=CSC2=C(C3=C1SC=C3)OCCCCCCCC
InChI
InChI=1S/C26H38O2S2/c1-3-5-7-9-11-13-17-27-23-21-15-19-30-26(21)24(22-16-20-29-25(22)23)28-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3
InChIKey
LWSGUMOETOXOHL-UHFFFAOYSA-N
Synonyms
4,8-Bis(octyloxy)benzo[1,2-b:4,5-b']dithiophene 4,8-dioctoxythieno[2,3-f][1]benzothiole 4,8-Dioctyloxybenzo[1,2-b 4,8-Bis-n-octyloxybenzo[1,2-b:4,5-b']dithiophene 2,8-BIS(OCTYLOXY)-4,10-DITHIATRICYCLO[7.3.0.0(3),?]DODECA-1,3(7),5,8,11-PENTAENE

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
134.95
TPSA
18.46

LogP / Solubility

WLOGP
9.59
MLOGP
8.47
XLogP3
10.7
Consensus LogP
9.59
Log S (ESOL)
-7.89
Class (ESOL)
Insoluble
Log S (Ali)
-10.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.45
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)
1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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