CAS RN: 1186033-47-5
2-(Ethylthio)-4,5-dimethoxy-benzaldehyde
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.20250402 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: LINE929656
1186033-47-5 / 2-ethylsulfanyl-4,5-dimethoxybenzaldehyde
2-(Ethylthio)-4,5-dimethoxy-benzaldehyde | 2-(Ethylthio)-4,5-dimethoxybenzaldehyde
Basic Information
CAS
1186033-47-5
Multi CAS
No
Molecular Formula
C11H14O3S
Molecular Weight
226.290000
Exact Mass
226.066365
SMILES
CCSC1=CC(=C(C=C1C=O)OC)OC
InChI
InChI=1S/C11H14O3S/c1-4-15-11-6-10(14-3)9(13-2)5-8(11)7-12/h5-7H,4H2,1-3H3
InChIKey
BXQMFAOHPXIZGX-UHFFFAOYSA-N
Synonyms
2-(Ethylthio)-4,5-dimethoxy-benzaldehyde
2-(Ethylthio)-4,5-dimethoxybenzaldehyde
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
61.33
TPSA
35.53
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.2
Consensus LogP
2.38
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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