CAS RN: 13959-97-2
2-(diethoxymethyl)thiophene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250103 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13959-97-2
- Purity/Analytical Methods: >99.0%
13959-97-2 / 2-(diethoxymethyl)thiophene
Basic Information
CAS
13959-97-2
Multi CAS
No
Molecular Formula
C9H14O2S
Molecular Weight
186.270000
Exact Mass
186.071451
SMILES
CCOC(C1=CC=CS1)OCC
InChI
InChI=1S/C9H14O2S/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
InChIKey
XAGPTGMAMGKKTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
50.31
TPSA
18.46
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2
Consensus LogP
2.43
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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