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CAS 125607-30-9 3,3′-Dihexyl-2,2′-bithiophene molecular structure lightbox
CAS RN: 125607-30-9

3,3′-Dihexyl-2,2′-bithiophene

  • Product code: SSC-030375
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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 125607-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

125607-30-9 / 3-hexyl-2-(3-hexylthiophen-2-yl)thiophene

Standard CAS: 125607-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125607-30-9
Multi CAS
No
Molecular Formula
C20H30S2
Molecular Weight
334.600000
Exact Mass
334.178893
SMILES
CCCCCCC1=C(SC=C1)C2=C(C=CS2)CCCCCC
InChI
InChI=1S/C20H30S2/c1-3-5-7-9-11-17-13-15-21-19(17)20-18(14-16-22-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKey
RQHMOXZEVWCNMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
103.32
TPSA
56.5000

LogP / Solubility

WLOGP
7.72
MLOGP
6.81
XLogP3
8.9
Consensus LogP
7.81
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.56
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)
0.72

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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