![CAS 211235-87-9 2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE-5,7-DICARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/211235-87-9.gif)
CAS RN: 211235-87-9
2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXINE-5,7-DICARBALDEHYDE
Product Availability
Choose a grade to view its available package options.
8 package records6 with current stock4 grade groups
- Product code: SSC-100814
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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
211235-87-9 / 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarbaldehyde
Basic Information
CAS
211235-87-9
Multi CAS
No
Molecular Formula
C8H6O4S
Molecular Weight
198.200000
Exact Mass
197.998680
SMILES
C1COC2=C(SC(=C2O1)C=O)C=O
InChI
InChI=1S/C8H6O4S/c9-3-5-7-8(6(4-10)13-5)12-2-1-11-7/h3-4H,1-2H2
InChIKey
OYWUVHMKKSZDJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
46.08
TPSA
52.6
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
0.9
Consensus LogP
1.02
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately 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)
-3.12
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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