CAS RN: 889946-17-2
ETHYL 1,1,4-TRIOXO-HEXAHYDRO-1L6-THIOPYRAN-3-CARBOXYLATE
- Product code: SSC-200757
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 | Beijing | Inquiry |
889946-17-2 / ethyl 1,1,4-trioxothiane-3-carboxylate
Basic Information
CAS
889946-17-2
Multi CAS
Yes
Molecular Formula
C8H12O5S
Molecular Weight
220.250000
Exact Mass
220.040545
InChI
InChI=1S/C8H12O5S/c1-2-13-8(10)6-5-14(11,12)4-3-7(6)9/h6H,2-5H2,1H3
InChIKey
IHKLDJACPKRQHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.4
TPSA
77.51
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.39
XLogP3
-0.5
Consensus LogP
-0.45
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.38
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
2
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