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CAS 125300-69-8 3-[(2-ethylhexyl)oxy]-Thiophene molecular structure lightbox
CAS RN: 125300-69-8

3-[(2-ethylhexyl)oxy]-Thiophene

  • Product code: SSC-030021
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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: ＞97%
  • 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 125300-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

125300-69-8 / 3-(2-ethylhexoxy)thiophene

Standard CAS: 125300-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125300-69-8
Multi CAS
No
Molecular Formula
C12H20OS
Molecular Weight
212.350000
Exact Mass
212.123486
SMILES
CCCCC(CC)COC1=CSC=C1
InChI
InChI=1S/C12H20OS/c1-3-5-6-11(4-2)9-13-12-7-8-14-10-12/h7-8,10-11H,3-6,9H2,1-2H3
InChIKey
VYKRLIYPHRWOEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
63.12
TPSA
9.23

LogP / Solubility

WLOGP
4.34
MLOGP
3.82
XLogP3
4.7
Consensus LogP
4.29
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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