CAS RN: 78647-31-1
4-Ethoxycarbonylthiolan-3-one
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-187996
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
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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
78647-31-1 / ethyl 4-oxothiolane-3-carboxylate
Basic Information
CAS
78647-31-1
Multi CAS
Yes
Molecular Formula
C7H10O3S
Molecular Weight
174.220000
Exact Mass
174.035065
InChI
InChI=1S/C7H10O3S/c1-2-10-7(9)5-3-11-4-6(5)8/h5H,2-4H2,1H3
InChIKey
FHZHUDGRHVZVTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.46
TPSA
43.37
LogP / Solubility
WLOGP
0.48
MLOGP
0.42
XLogP3
0.9
Consensus LogP
0.6
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.44
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
2
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